@mat3ra/esse 2026.9.6-0 → 2026.10.8-0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/js/esse/server/utils.js +15 -0
- package/dist/js/schema/compute/nodes/cluster.json +13 -8
- package/dist/js/schema/compute/queue.json +13 -8
- package/dist/js/schema/compute/queue_name_enum.json +59 -0
- package/dist/js/schema/job/base.json +5104 -39
- package/dist/js/schema/job/compute.json +13 -8
- package/dist/js/schema/job/compute_property.json +13 -8
- package/dist/js/schema/job/dataset.json +37 -0
- package/dist/js/schema/job.json +182 -62
- package/dist/js/schema/properties_directory/non_scalar/workflow.json +31 -27
- package/dist/js/schema/property/holder.json +31 -27
- package/dist/js/schema/system/has_project.json +33 -0
- package/dist/js/schema/workflow/base.json +17 -18
- package/dist/js/schema/workflow/base_flow.json +13 -8
- package/dist/js/schema/workflow/subworkflow/mixin.json +17 -18
- package/dist/js/schema/workflow/subworkflow/unit.json +4 -10
- package/dist/js/schema/workflow/subworkflow.json +17 -18
- package/dist/js/schema/workflow/unit/assignment.json +4 -10
- package/dist/js/schema/workflow/unit/mixins/assignment.json +4 -10
- package/dist/js/schema/workflow.json +31 -27
- package/dist/js/schemas.json +1 -1
- package/dist/js/scripts/buildDocsPages.d.ts +17 -0
- package/dist/js/scripts/buildDocsPages.js +167 -18
- package/dist/js/types.d.ts +2902 -378
- package/dist/js/types.js +33 -1
- package/package.json +1 -1
- package/dist/js/schema/system/job_extended.json +0 -70
package/dist/js/types.d.ts
CHANGED
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@@ -2881,9 +2881,9 @@ export interface ClusterNodeSchema {
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*/
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queues?: {
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/**
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-
* Name of the submission
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* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
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*/
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-
name:
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name: QueueNameEnum;
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/**
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* Maximum processors per node.
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*/
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@@ -2938,9 +2938,9 @@ export interface ClusterNodeSchema {
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/** Schema dist/js/schema/compute/queue.json */
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export interface QueueSchema {
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/**
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-
* Name of the submission
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* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
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*/
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-
name:
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name: QueueNameEnum;
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/**
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* Maximum processors per node.
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*/
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@@ -2963,6 +2963,41 @@ export interface QueueSchema {
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capacity?: "FULL" | "DEGRADED" | "UNAVAILABLE";
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displayName?: string;
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}
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/** Schema dist/js/schema/compute/queue_name_enum.json */
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export interface ComputeQueueNameEnum {
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[k: string]: unknown;
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}
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/**
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* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
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*
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* This interface was referenced by `ComputeQueueNameEnum`'s JSON-Schema
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* via the `definition` "QueueNameEnum".
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*/
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export declare enum QueueNameEnum {
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debug = "D",
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ordinaryRegular = "OR",
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ordinaryRegular4 = "OR4",
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ordinaryRegular8 = "OR8",
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ordinaryRegular16 = "OR16",
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savingRegular = "SR",
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savingRegular4 = "SR4",
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savingRegular8 = "SR8",
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savingRegular16 = "SR16",
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ordinaryFast = "OF",
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ordinaryFastPlus = "OFplus",
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savingFast = "SF",
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savingFastPlus = "SFplus",
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gpuOrdinaryFast = "GOF",
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gpu4OrdinaryFast = "G4OF",
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gpu8OrdinaryFast = "G8OF",
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gpuP4OrdinaryFast = "GP4OF",
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gpuSavingFast = "GSF",
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gpu4SavingFast = "G4SF",
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gpu8SavingFast = "G8SF",
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gpuPSavingFast = "GPSF",
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gpuP2SavingFast = "GP2SF",
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gpuP4SavingFast = "GP4SF"
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}
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/** Schema dist/js/schema/context_provider.json */
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export interface ContextProviderSchema {
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name: Name;
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@@ -5466,113 +5501,2770 @@ export interface NamedDefaultableRuntimeItemsInMemoryEntitySchema {
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} | string)[];
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}
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/** Schema dist/js/schema/job/base.json */
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export interface
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-
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* Identity used to track jobs originated from command-line
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*/
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rmsId?: string;
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/**
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* job status
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*/
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status: "pre-submission" | "queued" | "submitted" | "active" | "finished" | "terminate-queued" | "terminated" | "error" | "deleted" | "timeout";
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/**
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* Approximate start time of the job. e.g. within 10 min
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*/
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startTime?: string;
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/**
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* The path to the working directory of this job, when the job originates from command-line
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*/
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workDir?: string;
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_project: {
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+
export interface BaseJobSchema {
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workflow: {
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/**
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-
*
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* Array of workflows with the same schema as the current one. NOTE: items are not validated against the workflow schema itself (known limitation - see server/utils.ts's parseIncludeReferenceStatements for why, and consider fixing).
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*/
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-
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workflows: {}[];
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/**
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*
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* Compute schema
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*/
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-
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compute?: {
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/**
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* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
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*/
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queue: QueueNameEnum;
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/**
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* number of nodes used for the job inside the RMS.
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*/
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nodes: number;
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/**
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* number of CPUs used for the job inside the RMS.
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*/
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ppn: number;
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/**
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* Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'
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*/
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timeLimit: string;
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/**
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* Convention to use when reasoning about time limits
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*/
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timeLimitType?: "per single attempt" | "compound";
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/**
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* Job is allowed to restart on termination.
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*/
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isRestartable?: boolean;
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/**
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* Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.
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*/
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notify?: string;
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/**
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* Email address to notify about job execution.
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*/
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email?: string;
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+
/**
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+
* Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.
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+
*/
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5549
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+
maxCPU?: number;
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+
/**
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+
* Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere
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+
*/
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arguments?: {
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/**
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5555
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* Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.
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+
*/
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+
nimage?: number;
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/**
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* Each image can be subpartitioned into `pools`, each taking care of a group of k-points.
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+
*/
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npools?: number;
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5562
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+
/**
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+
* Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).
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+
*/
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5565
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+
nband?: number;
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5566
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+
/**
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5567
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+
* In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.
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5568
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+
*/
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5569
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+
ntg?: number;
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5570
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+
/**
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5571
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+
* A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.
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5572
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+
*/
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5573
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+
ndiag?: number;
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5574
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+
};
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5575
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+
/**
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5576
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+
* Cluster where the job is executed. Optional on create. Required on job submission.
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+
*/
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+
cluster?: {
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5579
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+
/**
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5580
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+
* FQDN of the cluster. e.g. master-1-staging.exabyte.io
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5581
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+
*/
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5582
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+
fqdn?: string;
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5583
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+
/**
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5584
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+
* Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io
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+
*/
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+
jid?: string;
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5587
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+
};
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5588
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+
/**
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5589
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+
* Computation error. Optional. Appears only if something happens on jobs execution.
|
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5590
|
+
*/
|
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5591
|
+
errors?: {
|
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5592
|
+
/**
|
|
5593
|
+
* Domain of the error appearance (internal).
|
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5594
|
+
*/
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5595
|
+
domain?: "rupy" | "alfred" | "celim" | "webapp";
|
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5596
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+
/**
|
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5597
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+
* Should be a short, unique, machine-readable error code string. e.g. FileNotFound
|
|
5598
|
+
*/
|
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5599
|
+
reason?: string;
|
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5600
|
+
/**
|
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5601
|
+
* Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'
|
|
5602
|
+
*/
|
|
5603
|
+
message?: string;
|
|
5604
|
+
/**
|
|
5605
|
+
* Full machine-readable error traceback. e.g. FileNotFound
|
|
5606
|
+
*/
|
|
5607
|
+
traceback?: string;
|
|
5608
|
+
}[];
|
|
5609
|
+
/**
|
|
5610
|
+
* A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix
|
|
5611
|
+
*/
|
|
5612
|
+
excludeFilesPattern?: string;
|
|
5613
|
+
};
|
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5614
|
+
/**
|
|
5615
|
+
* entity identity
|
|
5616
|
+
*/
|
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5617
|
+
_id?: string;
|
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5495
5618
|
/**
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5496
5619
|
* entity slug
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5497
5620
|
*/
|
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5498
5621
|
slug?: string;
|
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5499
|
-
|
|
5500
|
-
_material?: {
|
|
5622
|
+
systemName?: string;
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5501
5623
|
/**
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5502
|
-
* entity
|
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5624
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
5503
5625
|
*/
|
|
5504
|
-
|
|
5626
|
+
schemaVersion?: string;
|
|
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5627
|
/**
|
|
5506
|
-
* entity
|
|
5628
|
+
* entity name
|
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5507
5629
|
*/
|
|
5508
|
-
|
|
5630
|
+
name: string;
|
|
5631
|
+
metadata?: {};
|
|
5509
5632
|
/**
|
|
5510
|
-
*
|
|
5633
|
+
* Array of characteristic properties calculated by this workflow (TODO: add enums)
|
|
5511
5634
|
*/
|
|
5512
|
-
|
|
5513
|
-
};
|
|
5514
|
-
parent?: {
|
|
5635
|
+
properties: string[];
|
|
5515
5636
|
/**
|
|
5516
|
-
*
|
|
5637
|
+
* Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.
|
|
5517
5638
|
*/
|
|
5518
|
-
|
|
5639
|
+
isUsingDataset?: boolean;
|
|
5519
5640
|
/**
|
|
5520
|
-
*
|
|
5641
|
+
* Defines whether the workflow is for a multi-material simulation
|
|
5521
5642
|
*/
|
|
5522
|
-
|
|
5643
|
+
isMultiMaterial?: boolean;
|
|
5523
5644
|
/**
|
|
5524
|
-
*
|
|
5645
|
+
* Array of subworkflows. Subworkflow can be an instance of workflow to allow for nesting
|
|
5525
5646
|
*/
|
|
5526
|
-
|
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-
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5540
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-
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5541
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-
|
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5542
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-
|
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|
+
subworkflows: {
|
|
5648
|
+
/**
|
|
5649
|
+
* entity identity
|
|
5650
|
+
*/
|
|
5651
|
+
_id?: string;
|
|
5652
|
+
/**
|
|
5653
|
+
* entity slug
|
|
5654
|
+
*/
|
|
5655
|
+
slug?: string;
|
|
5656
|
+
systemName?: string;
|
|
5657
|
+
/**
|
|
5658
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
5659
|
+
*/
|
|
5660
|
+
schemaVersion?: string;
|
|
5661
|
+
/**
|
|
5662
|
+
* entity name
|
|
5663
|
+
*/
|
|
5664
|
+
name: string;
|
|
5665
|
+
/**
|
|
5666
|
+
* Array of characteristic properties calculated by this subworkflow
|
|
5667
|
+
*/
|
|
5668
|
+
properties: string[];
|
|
5669
|
+
/**
|
|
5670
|
+
* Compute schema
|
|
5671
|
+
*/
|
|
5672
|
+
compute?: {
|
|
5673
|
+
/**
|
|
5674
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
5675
|
+
*/
|
|
5676
|
+
queue: QueueNameEnum;
|
|
5677
|
+
/**
|
|
5678
|
+
* number of nodes used for the job inside the RMS.
|
|
5679
|
+
*/
|
|
5680
|
+
nodes: number;
|
|
5681
|
+
/**
|
|
5682
|
+
* number of CPUs used for the job inside the RMS.
|
|
5683
|
+
*/
|
|
5684
|
+
ppn: number;
|
|
5685
|
+
/**
|
|
5686
|
+
* Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'
|
|
5687
|
+
*/
|
|
5688
|
+
timeLimit: string;
|
|
5689
|
+
/**
|
|
5690
|
+
* Convention to use when reasoning about time limits
|
|
5691
|
+
*/
|
|
5692
|
+
timeLimitType?: "per single attempt" | "compound";
|
|
5693
|
+
/**
|
|
5694
|
+
* Job is allowed to restart on termination.
|
|
5695
|
+
*/
|
|
5696
|
+
isRestartable?: boolean;
|
|
5697
|
+
/**
|
|
5698
|
+
* Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.
|
|
5699
|
+
*/
|
|
5700
|
+
notify?: string;
|
|
5701
|
+
/**
|
|
5702
|
+
* Email address to notify about job execution.
|
|
5703
|
+
*/
|
|
5704
|
+
email?: string;
|
|
5705
|
+
/**
|
|
5706
|
+
* Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.
|
|
5707
|
+
*/
|
|
5708
|
+
maxCPU?: number;
|
|
5709
|
+
/**
|
|
5710
|
+
* Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere
|
|
5711
|
+
*/
|
|
5712
|
+
arguments?: {
|
|
5713
|
+
/**
|
|
5714
|
+
* Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.
|
|
5715
|
+
*/
|
|
5716
|
+
nimage?: number;
|
|
5717
|
+
/**
|
|
5718
|
+
* Each image can be subpartitioned into `pools`, each taking care of a group of k-points.
|
|
5719
|
+
*/
|
|
5720
|
+
npools?: number;
|
|
5721
|
+
/**
|
|
5722
|
+
* Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).
|
|
5723
|
+
*/
|
|
5724
|
+
nband?: number;
|
|
5725
|
+
/**
|
|
5726
|
+
* In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.
|
|
5727
|
+
*/
|
|
5728
|
+
ntg?: number;
|
|
5729
|
+
/**
|
|
5730
|
+
* A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.
|
|
5731
|
+
*/
|
|
5732
|
+
ndiag?: number;
|
|
5733
|
+
};
|
|
5734
|
+
/**
|
|
5735
|
+
* Cluster where the job is executed. Optional on create. Required on job submission.
|
|
5736
|
+
*/
|
|
5737
|
+
cluster?: {
|
|
5738
|
+
/**
|
|
5739
|
+
* FQDN of the cluster. e.g. master-1-staging.exabyte.io
|
|
5740
|
+
*/
|
|
5741
|
+
fqdn?: string;
|
|
5742
|
+
/**
|
|
5743
|
+
* Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io
|
|
5744
|
+
*/
|
|
5745
|
+
jid?: string;
|
|
5746
|
+
};
|
|
5747
|
+
/**
|
|
5748
|
+
* Computation error. Optional. Appears only if something happens on jobs execution.
|
|
5749
|
+
*/
|
|
5750
|
+
errors?: {
|
|
5751
|
+
/**
|
|
5752
|
+
* Domain of the error appearance (internal).
|
|
5753
|
+
*/
|
|
5754
|
+
domain?: "rupy" | "alfred" | "celim" | "webapp";
|
|
5755
|
+
/**
|
|
5756
|
+
* Should be a short, unique, machine-readable error code string. e.g. FileNotFound
|
|
5757
|
+
*/
|
|
5758
|
+
reason?: string;
|
|
5759
|
+
/**
|
|
5760
|
+
* Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'
|
|
5761
|
+
*/
|
|
5762
|
+
message?: string;
|
|
5763
|
+
/**
|
|
5764
|
+
* Full machine-readable error traceback. e.g. FileNotFound
|
|
5765
|
+
*/
|
|
5766
|
+
traceback?: string;
|
|
5767
|
+
}[];
|
|
5768
|
+
/**
|
|
5769
|
+
* A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix
|
|
5770
|
+
*/
|
|
5771
|
+
excludeFilesPattern?: string;
|
|
5543
5772
|
};
|
|
5544
|
-
|
|
5545
|
-
|
|
5546
|
-
|
|
5547
|
-
|
|
5548
|
-
|
|
5549
|
-
|
|
5550
|
-
|
|
5551
|
-
|
|
5552
|
-
|
|
5553
|
-
|
|
5554
|
-
|
|
5555
|
-
|
|
5556
|
-
|
|
5557
|
-
|
|
5558
|
-
|
|
5559
|
-
|
|
5560
|
-
|
|
5561
|
-
|
|
5562
|
-
|
|
5563
|
-
|
|
5564
|
-
|
|
5565
|
-
|
|
5566
|
-
|
|
5567
|
-
|
|
5773
|
+
/**
|
|
5774
|
+
* Contains the Units of the subworkflow
|
|
5775
|
+
*/
|
|
5776
|
+
units: ({
|
|
5777
|
+
/**
|
|
5778
|
+
* entity identity
|
|
5779
|
+
*/
|
|
5780
|
+
_id?: string;
|
|
5781
|
+
/**
|
|
5782
|
+
* entity slug
|
|
5783
|
+
*/
|
|
5784
|
+
slug?: string;
|
|
5785
|
+
systemName?: string;
|
|
5786
|
+
/**
|
|
5787
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
5788
|
+
*/
|
|
5789
|
+
schemaVersion?: string;
|
|
5790
|
+
/**
|
|
5791
|
+
* entity name
|
|
5792
|
+
*/
|
|
5793
|
+
name: string;
|
|
5794
|
+
/**
|
|
5795
|
+
* Identifies that entity is defaultable
|
|
5796
|
+
*/
|
|
5797
|
+
isDefault?: boolean;
|
|
5798
|
+
/**
|
|
5799
|
+
* names of the pre-processors for this calculation
|
|
5800
|
+
*/
|
|
5801
|
+
preProcessors: {
|
|
5802
|
+
/**
|
|
5803
|
+
* The name of this item. e.g. scf_accuracy
|
|
5804
|
+
*/
|
|
5805
|
+
name: string;
|
|
5806
|
+
[k: string]: unknown;
|
|
5807
|
+
}[];
|
|
5808
|
+
/**
|
|
5809
|
+
* names of the post-processors for this calculation
|
|
5810
|
+
*/
|
|
5811
|
+
postProcessors: {
|
|
5812
|
+
/**
|
|
5813
|
+
* The name of this item. e.g. scf_accuracy
|
|
5814
|
+
*/
|
|
5815
|
+
name: string;
|
|
5816
|
+
[k: string]: unknown;
|
|
5817
|
+
}[];
|
|
5818
|
+
/**
|
|
5819
|
+
* names of the monitors for this calculation
|
|
5820
|
+
*/
|
|
5821
|
+
monitors: {
|
|
5822
|
+
/**
|
|
5823
|
+
* The name of this item. e.g. scf_accuracy
|
|
5824
|
+
*/
|
|
5825
|
+
name: string;
|
|
5826
|
+
[k: string]: unknown;
|
|
5827
|
+
}[];
|
|
5828
|
+
/**
|
|
5829
|
+
* names of the results for this calculation
|
|
5830
|
+
*/
|
|
5831
|
+
results: {
|
|
5832
|
+
/**
|
|
5833
|
+
* The name of this item. e.g. scf_accuracy
|
|
5834
|
+
*/
|
|
5835
|
+
name: string;
|
|
5836
|
+
[k: string]: unknown;
|
|
5837
|
+
}[];
|
|
5838
|
+
/**
|
|
5839
|
+
* entity tags
|
|
5840
|
+
*/
|
|
5841
|
+
tags?: string[];
|
|
5842
|
+
statusTrack?: {
|
|
5843
|
+
trackedAt: number;
|
|
5844
|
+
status: string;
|
|
5845
|
+
repetition?: number;
|
|
5846
|
+
}[];
|
|
5847
|
+
isDraft?: boolean;
|
|
5848
|
+
/**
|
|
5849
|
+
* Whether this unit is the first one to be executed.
|
|
5850
|
+
*/
|
|
5851
|
+
head?: boolean;
|
|
5852
|
+
/**
|
|
5853
|
+
* Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
|
|
5854
|
+
*/
|
|
5855
|
+
flowchartId: string;
|
|
5856
|
+
/**
|
|
5857
|
+
* Next unit's flowchartId. If empty, the current unit is the last.
|
|
5858
|
+
*/
|
|
5859
|
+
next?: string;
|
|
5860
|
+
/**
|
|
5861
|
+
* Whether Rupy should attempt to use Jinja templating to add context variables into the unit
|
|
5862
|
+
*/
|
|
5863
|
+
enableRender?: boolean;
|
|
5864
|
+
/**
|
|
5865
|
+
* Status of the unit.
|
|
5866
|
+
*/
|
|
5867
|
+
status?: "idle" | "active" | "warning" | "error" | "finished";
|
|
5868
|
+
type?: "io";
|
|
5869
|
+
subtype: "input" | "output" | "dataFrame";
|
|
5870
|
+
source: "api" | "object_storage";
|
|
5871
|
+
input: ({
|
|
5872
|
+
type: "api";
|
|
5873
|
+
/**
|
|
5874
|
+
* rest API endpoint
|
|
5875
|
+
*/
|
|
5876
|
+
endpoint: string;
|
|
5877
|
+
/**
|
|
5878
|
+
* rest API endpoint options
|
|
5879
|
+
*/
|
|
5880
|
+
endpoint_options: {};
|
|
5881
|
+
/**
|
|
5882
|
+
* the name of the variable in local scope to save the data under
|
|
5883
|
+
*/
|
|
5884
|
+
name?: string;
|
|
5885
|
+
} | {
|
|
5886
|
+
type: "object_storage";
|
|
5887
|
+
objectData: {
|
|
5888
|
+
/**
|
|
5889
|
+
* Object storage container for the file
|
|
5890
|
+
*/
|
|
5891
|
+
CONTAINER?: string;
|
|
5892
|
+
/**
|
|
5893
|
+
* Name of the file inside the object storage bucket
|
|
5894
|
+
*/
|
|
5895
|
+
NAME?: string;
|
|
5896
|
+
/**
|
|
5897
|
+
* Object storage provider
|
|
5898
|
+
*/
|
|
5899
|
+
PROVIDER?: string;
|
|
5900
|
+
/**
|
|
5901
|
+
* Region for the object container specified in Container
|
|
5902
|
+
*/
|
|
5903
|
+
REGION?: string;
|
|
5904
|
+
/**
|
|
5905
|
+
* Size of the file in bytes
|
|
5906
|
+
*/
|
|
5907
|
+
SIZE?: number;
|
|
5908
|
+
/**
|
|
5909
|
+
* Unix timestamp showing when the file was last modified
|
|
5910
|
+
*/
|
|
5911
|
+
TIMESTAMP?: string;
|
|
5912
|
+
};
|
|
5913
|
+
/**
|
|
5914
|
+
* if a file with the same filename already exists, whether to overwrite the old file
|
|
5915
|
+
*/
|
|
5916
|
+
overwrite?: boolean;
|
|
5917
|
+
/**
|
|
5918
|
+
* Relative path to the directory that contains the file.
|
|
5919
|
+
*/
|
|
5920
|
+
pathname?: string;
|
|
5921
|
+
/**
|
|
5922
|
+
* Basename of the file
|
|
5923
|
+
*/
|
|
5924
|
+
basename?: string;
|
|
5925
|
+
/**
|
|
5926
|
+
* What kind of file this is, e.g. image / text
|
|
5927
|
+
*/
|
|
5928
|
+
filetype?: string;
|
|
5929
|
+
})[];
|
|
5930
|
+
} | {
|
|
5931
|
+
/**
|
|
5932
|
+
* entity identity
|
|
5933
|
+
*/
|
|
5934
|
+
_id?: string;
|
|
5935
|
+
/**
|
|
5936
|
+
* entity slug
|
|
5937
|
+
*/
|
|
5938
|
+
slug?: string;
|
|
5939
|
+
systemName?: string;
|
|
5940
|
+
/**
|
|
5941
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
5942
|
+
*/
|
|
5943
|
+
schemaVersion?: string;
|
|
5944
|
+
/**
|
|
5945
|
+
* entity name
|
|
5946
|
+
*/
|
|
5947
|
+
name: string;
|
|
5948
|
+
/**
|
|
5949
|
+
* Identifies that entity is defaultable
|
|
5950
|
+
*/
|
|
5951
|
+
isDefault?: boolean;
|
|
5952
|
+
/**
|
|
5953
|
+
* names of the pre-processors for this calculation
|
|
5954
|
+
*/
|
|
5955
|
+
preProcessors: {
|
|
5956
|
+
/**
|
|
5957
|
+
* The name of this item. e.g. scf_accuracy
|
|
5958
|
+
*/
|
|
5959
|
+
name: string;
|
|
5960
|
+
[k: string]: unknown;
|
|
5961
|
+
}[];
|
|
5962
|
+
/**
|
|
5963
|
+
* names of the post-processors for this calculation
|
|
5964
|
+
*/
|
|
5965
|
+
postProcessors: {
|
|
5966
|
+
/**
|
|
5967
|
+
* The name of this item. e.g. scf_accuracy
|
|
5968
|
+
*/
|
|
5969
|
+
name: string;
|
|
5970
|
+
[k: string]: unknown;
|
|
5971
|
+
}[];
|
|
5972
|
+
/**
|
|
5973
|
+
* names of the monitors for this calculation
|
|
5974
|
+
*/
|
|
5975
|
+
monitors: {
|
|
5976
|
+
/**
|
|
5977
|
+
* The name of this item. e.g. scf_accuracy
|
|
5978
|
+
*/
|
|
5979
|
+
name: string;
|
|
5980
|
+
[k: string]: unknown;
|
|
5981
|
+
}[];
|
|
5982
|
+
/**
|
|
5983
|
+
* names of the results for this calculation
|
|
5984
|
+
*/
|
|
5985
|
+
results: {
|
|
5986
|
+
/**
|
|
5987
|
+
* The name of this item. e.g. scf_accuracy
|
|
5988
|
+
*/
|
|
5989
|
+
name: string;
|
|
5990
|
+
[k: string]: unknown;
|
|
5991
|
+
}[];
|
|
5992
|
+
/**
|
|
5993
|
+
* entity tags
|
|
5994
|
+
*/
|
|
5995
|
+
tags?: string[];
|
|
5996
|
+
statusTrack?: {
|
|
5997
|
+
trackedAt: number;
|
|
5998
|
+
status: string;
|
|
5999
|
+
repetition?: number;
|
|
6000
|
+
}[];
|
|
6001
|
+
isDraft?: boolean;
|
|
6002
|
+
/**
|
|
6003
|
+
* Whether this unit is the first one to be executed.
|
|
6004
|
+
*/
|
|
6005
|
+
head?: boolean;
|
|
6006
|
+
/**
|
|
6007
|
+
* Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
|
|
6008
|
+
*/
|
|
6009
|
+
flowchartId: string;
|
|
6010
|
+
/**
|
|
6011
|
+
* Next unit's flowchartId. If empty, the current unit is the last.
|
|
6012
|
+
*/
|
|
6013
|
+
next?: string;
|
|
6014
|
+
/**
|
|
6015
|
+
* Whether Rupy should attempt to use Jinja templating to add context variables into the unit
|
|
6016
|
+
*/
|
|
6017
|
+
enableRender?: boolean;
|
|
6018
|
+
/**
|
|
6019
|
+
* Status of the unit.
|
|
6020
|
+
*/
|
|
6021
|
+
status?: "idle" | "active" | "warning" | "error" | "finished";
|
|
6022
|
+
type?: "condition";
|
|
6023
|
+
/**
|
|
6024
|
+
* Input information for condition.
|
|
6025
|
+
*/
|
|
6026
|
+
input: {
|
|
6027
|
+
/**
|
|
6028
|
+
* Scope of the variable. e.g. 'global' or 'flowchart_id_2'
|
|
6029
|
+
*/
|
|
6030
|
+
scope: string;
|
|
6031
|
+
/**
|
|
6032
|
+
* Name of the input data. e.g. total_energy
|
|
6033
|
+
*/
|
|
6034
|
+
name: string;
|
|
6035
|
+
}[];
|
|
6036
|
+
/**
|
|
6037
|
+
* Condition statement. e.g. 'abs(x-total_energy) < 1e-5'
|
|
6038
|
+
*/
|
|
6039
|
+
statement: string;
|
|
6040
|
+
/**
|
|
6041
|
+
* Flowchart ID reference for `then` part of the condition.
|
|
6042
|
+
*/
|
|
6043
|
+
then: string;
|
|
6044
|
+
/**
|
|
6045
|
+
* Flowchart ID reference for `else` part of the condition.
|
|
6046
|
+
*/
|
|
6047
|
+
else: string;
|
|
6048
|
+
/**
|
|
6049
|
+
* Maximum occurrence of the condition, usable for loops.
|
|
6050
|
+
*/
|
|
6051
|
+
maxOccurrences: number;
|
|
6052
|
+
/**
|
|
6053
|
+
* Throw exception on reaching to maximum occurence.
|
|
6054
|
+
*/
|
|
6055
|
+
throwException?: boolean;
|
|
6056
|
+
} | {
|
|
6057
|
+
/**
|
|
6058
|
+
* entity identity
|
|
6059
|
+
*/
|
|
6060
|
+
_id?: string;
|
|
6061
|
+
/**
|
|
6062
|
+
* entity slug
|
|
6063
|
+
*/
|
|
6064
|
+
slug?: string;
|
|
6065
|
+
systemName?: string;
|
|
6066
|
+
/**
|
|
6067
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
6068
|
+
*/
|
|
6069
|
+
schemaVersion?: string;
|
|
6070
|
+
/**
|
|
6071
|
+
* entity name
|
|
6072
|
+
*/
|
|
6073
|
+
name: string;
|
|
6074
|
+
/**
|
|
6075
|
+
* Identifies that entity is defaultable
|
|
6076
|
+
*/
|
|
6077
|
+
isDefault?: boolean;
|
|
6078
|
+
/**
|
|
6079
|
+
* names of the pre-processors for this calculation
|
|
6080
|
+
*/
|
|
6081
|
+
preProcessors: {
|
|
6082
|
+
/**
|
|
6083
|
+
* The name of this item. e.g. scf_accuracy
|
|
6084
|
+
*/
|
|
6085
|
+
name: string;
|
|
6086
|
+
[k: string]: unknown;
|
|
6087
|
+
}[];
|
|
6088
|
+
/**
|
|
6089
|
+
* names of the post-processors for this calculation
|
|
6090
|
+
*/
|
|
6091
|
+
postProcessors: {
|
|
6092
|
+
/**
|
|
6093
|
+
* The name of this item. e.g. scf_accuracy
|
|
6094
|
+
*/
|
|
6095
|
+
name: string;
|
|
6096
|
+
[k: string]: unknown;
|
|
6097
|
+
}[];
|
|
6098
|
+
/**
|
|
6099
|
+
* names of the monitors for this calculation
|
|
6100
|
+
*/
|
|
6101
|
+
monitors: {
|
|
6102
|
+
/**
|
|
6103
|
+
* The name of this item. e.g. scf_accuracy
|
|
6104
|
+
*/
|
|
6105
|
+
name: string;
|
|
6106
|
+
[k: string]: unknown;
|
|
6107
|
+
}[];
|
|
6108
|
+
/**
|
|
6109
|
+
* names of the results for this calculation
|
|
6110
|
+
*/
|
|
6111
|
+
results: {
|
|
6112
|
+
/**
|
|
6113
|
+
* The name of this item. e.g. scf_accuracy
|
|
6114
|
+
*/
|
|
6115
|
+
name: string;
|
|
6116
|
+
[k: string]: unknown;
|
|
6117
|
+
}[];
|
|
6118
|
+
/**
|
|
6119
|
+
* entity tags
|
|
6120
|
+
*/
|
|
6121
|
+
tags?: string[];
|
|
6122
|
+
statusTrack?: {
|
|
6123
|
+
trackedAt: number;
|
|
6124
|
+
status: string;
|
|
6125
|
+
repetition?: number;
|
|
6126
|
+
}[];
|
|
6127
|
+
isDraft?: boolean;
|
|
6128
|
+
/**
|
|
6129
|
+
* Whether this unit is the first one to be executed.
|
|
6130
|
+
*/
|
|
6131
|
+
head?: boolean;
|
|
6132
|
+
/**
|
|
6133
|
+
* Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
|
|
6134
|
+
*/
|
|
6135
|
+
flowchartId: string;
|
|
6136
|
+
/**
|
|
6137
|
+
* Next unit's flowchartId. If empty, the current unit is the last.
|
|
6138
|
+
*/
|
|
6139
|
+
next?: string;
|
|
6140
|
+
/**
|
|
6141
|
+
* Whether Rupy should attempt to use Jinja templating to add context variables into the unit
|
|
6142
|
+
*/
|
|
6143
|
+
enableRender?: boolean;
|
|
6144
|
+
/**
|
|
6145
|
+
* Status of the unit.
|
|
6146
|
+
*/
|
|
6147
|
+
status?: "idle" | "active" | "warning" | "error" | "finished";
|
|
6148
|
+
type?: "assertion";
|
|
6149
|
+
/**
|
|
6150
|
+
* The statement to be evaluated
|
|
6151
|
+
*/
|
|
6152
|
+
statement: string;
|
|
6153
|
+
/**
|
|
6154
|
+
* The error message to be displayed if the assertion fails
|
|
6155
|
+
*/
|
|
6156
|
+
errorMessage?: string;
|
|
6157
|
+
} | {
|
|
6158
|
+
/**
|
|
6159
|
+
* entity identity
|
|
6160
|
+
*/
|
|
6161
|
+
_id?: string;
|
|
6162
|
+
/**
|
|
6163
|
+
* entity slug
|
|
6164
|
+
*/
|
|
6165
|
+
slug?: string;
|
|
6166
|
+
systemName?: string;
|
|
6167
|
+
/**
|
|
6168
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
6169
|
+
*/
|
|
6170
|
+
schemaVersion?: string;
|
|
6171
|
+
/**
|
|
6172
|
+
* entity name
|
|
6173
|
+
*/
|
|
6174
|
+
name: string;
|
|
6175
|
+
/**
|
|
6176
|
+
* Identifies that entity is defaultable
|
|
6177
|
+
*/
|
|
6178
|
+
isDefault?: boolean;
|
|
6179
|
+
/**
|
|
6180
|
+
* names of the pre-processors for this calculation
|
|
6181
|
+
*/
|
|
6182
|
+
preProcessors: {
|
|
6183
|
+
/**
|
|
6184
|
+
* The name of this item. e.g. scf_accuracy
|
|
6185
|
+
*/
|
|
6186
|
+
name: string;
|
|
6187
|
+
[k: string]: unknown;
|
|
6188
|
+
}[];
|
|
6189
|
+
/**
|
|
6190
|
+
* names of the post-processors for this calculation
|
|
6191
|
+
*/
|
|
6192
|
+
postProcessors: {
|
|
6193
|
+
/**
|
|
6194
|
+
* The name of this item. e.g. scf_accuracy
|
|
6195
|
+
*/
|
|
6196
|
+
name: string;
|
|
6197
|
+
[k: string]: unknown;
|
|
6198
|
+
}[];
|
|
6199
|
+
/**
|
|
6200
|
+
* names of the monitors for this calculation
|
|
6201
|
+
*/
|
|
6202
|
+
monitors: {
|
|
6203
|
+
/**
|
|
6204
|
+
* The name of this item. e.g. scf_accuracy
|
|
6205
|
+
*/
|
|
6206
|
+
name: string;
|
|
6207
|
+
[k: string]: unknown;
|
|
6208
|
+
}[];
|
|
6209
|
+
/**
|
|
6210
|
+
* names of the results for this calculation
|
|
6211
|
+
*/
|
|
6212
|
+
results: {
|
|
6213
|
+
/**
|
|
6214
|
+
* The name of this item. e.g. scf_accuracy
|
|
6215
|
+
*/
|
|
6216
|
+
name: string;
|
|
6217
|
+
[k: string]: unknown;
|
|
6218
|
+
}[];
|
|
6219
|
+
/**
|
|
6220
|
+
* entity tags
|
|
6221
|
+
*/
|
|
6222
|
+
tags?: string[];
|
|
6223
|
+
statusTrack?: {
|
|
6224
|
+
trackedAt: number;
|
|
6225
|
+
status: string;
|
|
6226
|
+
repetition?: number;
|
|
6227
|
+
}[];
|
|
6228
|
+
isDraft?: boolean;
|
|
6229
|
+
/**
|
|
6230
|
+
* Whether this unit is the first one to be executed.
|
|
6231
|
+
*/
|
|
6232
|
+
head?: boolean;
|
|
6233
|
+
/**
|
|
6234
|
+
* Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
|
|
6235
|
+
*/
|
|
6236
|
+
flowchartId: string;
|
|
6237
|
+
/**
|
|
6238
|
+
* Next unit's flowchartId. If empty, the current unit is the last.
|
|
6239
|
+
*/
|
|
6240
|
+
next?: string;
|
|
6241
|
+
/**
|
|
6242
|
+
* Whether Rupy should attempt to use Jinja templating to add context variables into the unit
|
|
6243
|
+
*/
|
|
6244
|
+
enableRender?: boolean;
|
|
6245
|
+
/**
|
|
6246
|
+
* Status of the unit.
|
|
6247
|
+
*/
|
|
6248
|
+
status?: "idle" | "active" | "warning" | "error" | "finished";
|
|
6249
|
+
type: "execution";
|
|
6250
|
+
application: {
|
|
6251
|
+
/**
|
|
6252
|
+
* entity identity
|
|
6253
|
+
*/
|
|
6254
|
+
_id?: string;
|
|
6255
|
+
/**
|
|
6256
|
+
* entity slug
|
|
6257
|
+
*/
|
|
6258
|
+
slug?: string;
|
|
6259
|
+
systemName?: string;
|
|
6260
|
+
/**
|
|
6261
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
6262
|
+
*/
|
|
6263
|
+
schemaVersion?: string;
|
|
6264
|
+
/**
|
|
6265
|
+
* entity name
|
|
6266
|
+
*/
|
|
6267
|
+
name: string;
|
|
6268
|
+
/**
|
|
6269
|
+
* Identifies that entity is defaultable
|
|
6270
|
+
*/
|
|
6271
|
+
isDefault?: boolean;
|
|
6272
|
+
/**
|
|
6273
|
+
* The short name of the application. e.g. qe
|
|
6274
|
+
*/
|
|
6275
|
+
shortName: string;
|
|
6276
|
+
/**
|
|
6277
|
+
* Application's short description.
|
|
6278
|
+
*/
|
|
6279
|
+
summary: string;
|
|
6280
|
+
/**
|
|
6281
|
+
* Application version. e.g. 5.3.5
|
|
6282
|
+
*/
|
|
6283
|
+
version: string;
|
|
6284
|
+
/**
|
|
6285
|
+
* Application build. e.g. VTST
|
|
6286
|
+
*/
|
|
6287
|
+
build: string;
|
|
6288
|
+
/**
|
|
6289
|
+
* Whether the version is the default version
|
|
6290
|
+
*/
|
|
6291
|
+
isDefaultVersion?: boolean;
|
|
6292
|
+
/**
|
|
6293
|
+
* Whether advanced compute options are present
|
|
6294
|
+
*/
|
|
6295
|
+
hasAdvancedComputeOptions?: boolean;
|
|
6296
|
+
/**
|
|
6297
|
+
* Whether licensing is present
|
|
6298
|
+
*/
|
|
6299
|
+
isLicensed?: boolean;
|
|
6300
|
+
/**
|
|
6301
|
+
* Whether the application is using (being passed during a downstream processing routine) a material structure.
|
|
6302
|
+
*/
|
|
6303
|
+
isUsingMaterial?: boolean;
|
|
6304
|
+
/**
|
|
6305
|
+
* The run configuration of the application
|
|
6306
|
+
*/
|
|
6307
|
+
runConfig?: {
|
|
6308
|
+
/**
|
|
6309
|
+
* The command template of the application
|
|
6310
|
+
*/
|
|
6311
|
+
commandTemplate: string;
|
|
6312
|
+
/**
|
|
6313
|
+
* The output file name of the application
|
|
6314
|
+
*/
|
|
6315
|
+
outFileName: string;
|
|
6316
|
+
};
|
|
6317
|
+
};
|
|
6318
|
+
executable: {
|
|
6319
|
+
/**
|
|
6320
|
+
* entity identity
|
|
6321
|
+
*/
|
|
6322
|
+
_id?: string;
|
|
6323
|
+
/**
|
|
6324
|
+
* entity slug
|
|
6325
|
+
*/
|
|
6326
|
+
slug?: string;
|
|
6327
|
+
systemName?: string;
|
|
6328
|
+
/**
|
|
6329
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
6330
|
+
*/
|
|
6331
|
+
schemaVersion?: string;
|
|
6332
|
+
/**
|
|
6333
|
+
* entity name
|
|
6334
|
+
*/
|
|
6335
|
+
name: string;
|
|
6336
|
+
/**
|
|
6337
|
+
* Identifies that entity is defaultable
|
|
6338
|
+
*/
|
|
6339
|
+
isDefault?: boolean;
|
|
6340
|
+
/**
|
|
6341
|
+
* name of the application this executable belongs to
|
|
6342
|
+
*/
|
|
6343
|
+
applicationName: string;
|
|
6344
|
+
/**
|
|
6345
|
+
* version of the application this executable belongs to
|
|
6346
|
+
*/
|
|
6347
|
+
applicationVersion: string;
|
|
6348
|
+
/**
|
|
6349
|
+
* Whether advanced compute options are present
|
|
6350
|
+
*/
|
|
6351
|
+
hasAdvancedComputeOptions?: boolean;
|
|
6352
|
+
};
|
|
6353
|
+
flavor: {
|
|
6354
|
+
/**
|
|
6355
|
+
* entity identity
|
|
6356
|
+
*/
|
|
6357
|
+
_id?: string;
|
|
6358
|
+
/**
|
|
6359
|
+
* entity slug
|
|
6360
|
+
*/
|
|
6361
|
+
slug?: string;
|
|
6362
|
+
systemName?: string;
|
|
6363
|
+
/**
|
|
6364
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
6365
|
+
*/
|
|
6366
|
+
schemaVersion?: string;
|
|
6367
|
+
/**
|
|
6368
|
+
* entity name
|
|
6369
|
+
*/
|
|
6370
|
+
name: string;
|
|
6371
|
+
/**
|
|
6372
|
+
* Identifies that entity is defaultable
|
|
6373
|
+
*/
|
|
6374
|
+
isDefault?: boolean;
|
|
6375
|
+
/**
|
|
6376
|
+
* names of the pre-processors for this calculation
|
|
6377
|
+
*/
|
|
6378
|
+
preProcessors: {
|
|
6379
|
+
/**
|
|
6380
|
+
* The name of this item. e.g. scf_accuracy
|
|
6381
|
+
*/
|
|
6382
|
+
name: string;
|
|
6383
|
+
[k: string]: unknown;
|
|
6384
|
+
}[];
|
|
6385
|
+
/**
|
|
6386
|
+
* names of the post-processors for this calculation
|
|
6387
|
+
*/
|
|
6388
|
+
postProcessors: {
|
|
6389
|
+
/**
|
|
6390
|
+
* The name of this item. e.g. scf_accuracy
|
|
6391
|
+
*/
|
|
6392
|
+
name: string;
|
|
6393
|
+
[k: string]: unknown;
|
|
6394
|
+
}[];
|
|
6395
|
+
/**
|
|
6396
|
+
* names of the monitors for this calculation
|
|
6397
|
+
*/
|
|
6398
|
+
monitors: {
|
|
6399
|
+
/**
|
|
6400
|
+
* The name of this item. e.g. scf_accuracy
|
|
6401
|
+
*/
|
|
6402
|
+
name: string;
|
|
6403
|
+
[k: string]: unknown;
|
|
6404
|
+
}[];
|
|
6405
|
+
/**
|
|
6406
|
+
* names of the results for this calculation
|
|
6407
|
+
*/
|
|
6408
|
+
results: {
|
|
6409
|
+
/**
|
|
6410
|
+
* The name of this item. e.g. scf_accuracy
|
|
6411
|
+
*/
|
|
6412
|
+
name: string;
|
|
6413
|
+
[k: string]: unknown;
|
|
6414
|
+
}[];
|
|
6415
|
+
/**
|
|
6416
|
+
* name of the executable this flavor belongs to
|
|
6417
|
+
*/
|
|
6418
|
+
executableName: string;
|
|
6419
|
+
/**
|
|
6420
|
+
* name of the application this flavor belongs to
|
|
6421
|
+
*/
|
|
6422
|
+
applicationName: string;
|
|
6423
|
+
/**
|
|
6424
|
+
* version of the application this flavor belongs to
|
|
6425
|
+
*/
|
|
6426
|
+
applicationVersion: string;
|
|
6427
|
+
input: {
|
|
6428
|
+
templateId?: string;
|
|
6429
|
+
templateName?: string;
|
|
6430
|
+
/**
|
|
6431
|
+
* name of the resulting input file, if different than template name
|
|
6432
|
+
*/
|
|
6433
|
+
name: string;
|
|
6434
|
+
}[];
|
|
6435
|
+
};
|
|
6436
|
+
input: {
|
|
6437
|
+
template: {
|
|
6438
|
+
/**
|
|
6439
|
+
* entity identity
|
|
6440
|
+
*/
|
|
6441
|
+
_id?: string;
|
|
6442
|
+
/**
|
|
6443
|
+
* entity slug
|
|
6444
|
+
*/
|
|
6445
|
+
slug?: string;
|
|
6446
|
+
systemName?: string;
|
|
6447
|
+
/**
|
|
6448
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
6449
|
+
*/
|
|
6450
|
+
schemaVersion?: string;
|
|
6451
|
+
/**
|
|
6452
|
+
* entity name
|
|
6453
|
+
*/
|
|
6454
|
+
name: string;
|
|
6455
|
+
executableName: string;
|
|
6456
|
+
applicationName: string;
|
|
6457
|
+
applicationVersion: string;
|
|
6458
|
+
contextProviders: {
|
|
6459
|
+
name: ContextProviderNameEnum;
|
|
6460
|
+
}[];
|
|
6461
|
+
/**
|
|
6462
|
+
* Content of the template. e.g. &CONTROL calculation='scf' ...
|
|
6463
|
+
*/
|
|
6464
|
+
content: string;
|
|
6465
|
+
};
|
|
6466
|
+
/**
|
|
6467
|
+
* Rendered content of the input file. e.g. &CONTROL calculation='scf' ...
|
|
6468
|
+
*/
|
|
6469
|
+
rendered?: string;
|
|
6470
|
+
isManuallyChanged: boolean;
|
|
6471
|
+
}[];
|
|
6472
|
+
context: ({
|
|
6473
|
+
name: "input";
|
|
6474
|
+
data: {
|
|
6475
|
+
/**
|
|
6476
|
+
* Descriminator for AJV validator
|
|
6477
|
+
*/
|
|
6478
|
+
contextProviderName: "nwchem-total-energy";
|
|
6479
|
+
/**
|
|
6480
|
+
* Total charge of the system.
|
|
6481
|
+
*/
|
|
6482
|
+
CHARGE: number;
|
|
6483
|
+
/**
|
|
6484
|
+
* Spin multiplicity of the system.
|
|
6485
|
+
*/
|
|
6486
|
+
MULT: number;
|
|
6487
|
+
/**
|
|
6488
|
+
* Basis set label used in the calculation (e.g., '6-31G').
|
|
6489
|
+
*/
|
|
6490
|
+
BASIS: string;
|
|
6491
|
+
/**
|
|
6492
|
+
* Number of atoms in the system.
|
|
6493
|
+
*/
|
|
6494
|
+
NAT: number;
|
|
6495
|
+
/**
|
|
6496
|
+
* Number of unique atomic species in the system.
|
|
6497
|
+
*/
|
|
6498
|
+
NTYP: number;
|
|
6499
|
+
/**
|
|
6500
|
+
* Formatted text block with atomic positions including constraints.
|
|
6501
|
+
*/
|
|
6502
|
+
ATOMIC_POSITIONS: string;
|
|
6503
|
+
/**
|
|
6504
|
+
* Formatted text block with atomic positions without constraints.
|
|
6505
|
+
*/
|
|
6506
|
+
ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS: string;
|
|
6507
|
+
/**
|
|
6508
|
+
* Formatted text block for atomic species, including element symbols and masses.
|
|
6509
|
+
*/
|
|
6510
|
+
ATOMIC_SPECIES: string;
|
|
6511
|
+
/**
|
|
6512
|
+
* Exchange-correlation functional identifier (e.g., 'B3LYP').
|
|
6513
|
+
*/
|
|
6514
|
+
FUNCTIONAL: string;
|
|
6515
|
+
/**
|
|
6516
|
+
* Whether atomic positions are expressed in cartesian coordinates.
|
|
6517
|
+
*/
|
|
6518
|
+
CARTESIAN: boolean;
|
|
6519
|
+
/**
|
|
6520
|
+
* Whether to continue from the RTDB of a previous run in the same working directory, taking its geometry, instead of declaring one. Optional: absent means no restart.
|
|
6521
|
+
*/
|
|
6522
|
+
RESTART?: boolean;
|
|
6523
|
+
} | {
|
|
6524
|
+
IBRAV: number;
|
|
6525
|
+
RESTART_MODE: "from_scratch" | "restart";
|
|
6526
|
+
ATOMIC_SPECIES: {
|
|
6527
|
+
/**
|
|
6528
|
+
* label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)
|
|
6529
|
+
*/
|
|
6530
|
+
X: string;
|
|
6531
|
+
/**
|
|
6532
|
+
* mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)
|
|
6533
|
+
*/
|
|
6534
|
+
Mass_X: number;
|
|
6535
|
+
/**
|
|
6536
|
+
* PseudoPot_X
|
|
6537
|
+
*/
|
|
6538
|
+
PseudoPot_X: string;
|
|
6539
|
+
}[];
|
|
6540
|
+
ATOMIC_SPECIES_WITH_LABELS: {
|
|
6541
|
+
/**
|
|
6542
|
+
* label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)
|
|
6543
|
+
*/
|
|
6544
|
+
X: string;
|
|
6545
|
+
/**
|
|
6546
|
+
* mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)
|
|
6547
|
+
*/
|
|
6548
|
+
Mass_X: number;
|
|
6549
|
+
/**
|
|
6550
|
+
* PseudoPot_X
|
|
6551
|
+
*/
|
|
6552
|
+
PseudoPot_X: string;
|
|
6553
|
+
}[];
|
|
6554
|
+
/**
|
|
6555
|
+
* number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)
|
|
6556
|
+
*/
|
|
6557
|
+
NAT: number;
|
|
6558
|
+
/**
|
|
6559
|
+
* number of types of atoms in the unit cell
|
|
6560
|
+
*/
|
|
6561
|
+
NTYP: number;
|
|
6562
|
+
/**
|
|
6563
|
+
* Number of different atomic species including labels
|
|
6564
|
+
*/
|
|
6565
|
+
NTYP_WITH_LABELS: number;
|
|
6566
|
+
ATOMIC_POSITIONS?: {
|
|
6567
|
+
/**
|
|
6568
|
+
* label of the atom as specified in ATOMIC_SPECIES
|
|
6569
|
+
*/
|
|
6570
|
+
X?: string;
|
|
6571
|
+
/**
|
|
6572
|
+
* atomic positions
|
|
6573
|
+
*/
|
|
6574
|
+
x: number;
|
|
6575
|
+
/**
|
|
6576
|
+
* atomic positions
|
|
6577
|
+
*/
|
|
6578
|
+
y: number;
|
|
6579
|
+
/**
|
|
6580
|
+
* atomic positions
|
|
6581
|
+
*/
|
|
6582
|
+
z: number;
|
|
6583
|
+
"if_pos(1)"?: number;
|
|
6584
|
+
"if_pos(2)"?: number;
|
|
6585
|
+
"if_pos(3)"?: number;
|
|
6586
|
+
}[];
|
|
6587
|
+
/**
|
|
6588
|
+
* Formatted text block for ATOMIC_POSITIONS card WITHOUT constraints. Format: 'X x y z' per line
|
|
6589
|
+
*/
|
|
6590
|
+
ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS?: string;
|
|
6591
|
+
CELL_PARAMETERS: {
|
|
6592
|
+
/**
|
|
6593
|
+
* @minItems 3
|
|
6594
|
+
* @maxItems 3
|
|
6595
|
+
*/
|
|
6596
|
+
v1?: [number, number, number];
|
|
6597
|
+
/**
|
|
6598
|
+
* @minItems 3
|
|
6599
|
+
* @maxItems 3
|
|
6600
|
+
*/
|
|
6601
|
+
v2?: [number, number, number];
|
|
6602
|
+
/**
|
|
6603
|
+
* @minItems 3
|
|
6604
|
+
* @maxItems 3
|
|
6605
|
+
*/
|
|
6606
|
+
v3?: [number, number, number];
|
|
6607
|
+
};
|
|
6608
|
+
FIRST_IMAGE: {
|
|
6609
|
+
/**
|
|
6610
|
+
* label of the atom as specified in ATOMIC_SPECIES
|
|
6611
|
+
*/
|
|
6612
|
+
X?: string;
|
|
6613
|
+
/**
|
|
6614
|
+
* atomic positions
|
|
6615
|
+
*/
|
|
6616
|
+
x: number;
|
|
6617
|
+
/**
|
|
6618
|
+
* atomic positions
|
|
6619
|
+
*/
|
|
6620
|
+
y: number;
|
|
6621
|
+
/**
|
|
6622
|
+
* atomic positions
|
|
6623
|
+
*/
|
|
6624
|
+
z: number;
|
|
6625
|
+
"if_pos(1)"?: number;
|
|
6626
|
+
"if_pos(2)"?: number;
|
|
6627
|
+
"if_pos(3)"?: number;
|
|
6628
|
+
}[];
|
|
6629
|
+
LAST_IMAGE: {
|
|
6630
|
+
/**
|
|
6631
|
+
* label of the atom as specified in ATOMIC_SPECIES
|
|
6632
|
+
*/
|
|
6633
|
+
X?: string;
|
|
6634
|
+
/**
|
|
6635
|
+
* atomic positions
|
|
6636
|
+
*/
|
|
6637
|
+
x: number;
|
|
6638
|
+
/**
|
|
6639
|
+
* atomic positions
|
|
6640
|
+
*/
|
|
6641
|
+
y: number;
|
|
6642
|
+
/**
|
|
6643
|
+
* atomic positions
|
|
6644
|
+
*/
|
|
6645
|
+
z: number;
|
|
6646
|
+
"if_pos(1)"?: number;
|
|
6647
|
+
"if_pos(2)"?: number;
|
|
6648
|
+
"if_pos(3)"?: number;
|
|
6649
|
+
}[];
|
|
6650
|
+
/**
|
|
6651
|
+
* Atomic positions blocks (ATOMIC_POSITIONS) for all intermediate NEB images.
|
|
6652
|
+
*/
|
|
6653
|
+
INTERMEDIATE_IMAGES: {
|
|
6654
|
+
/**
|
|
6655
|
+
* label of the atom as specified in ATOMIC_SPECIES
|
|
6656
|
+
*/
|
|
6657
|
+
X?: string;
|
|
6658
|
+
/**
|
|
6659
|
+
* atomic positions
|
|
6660
|
+
*/
|
|
6661
|
+
x: number;
|
|
6662
|
+
/**
|
|
6663
|
+
* atomic positions
|
|
6664
|
+
*/
|
|
6665
|
+
y: number;
|
|
6666
|
+
/**
|
|
6667
|
+
* atomic positions
|
|
6668
|
+
*/
|
|
6669
|
+
z: number;
|
|
6670
|
+
"if_pos(1)"?: number;
|
|
6671
|
+
"if_pos(2)"?: number;
|
|
6672
|
+
"if_pos(3)"?: number;
|
|
6673
|
+
}[][];
|
|
6674
|
+
/**
|
|
6675
|
+
* Descriminator for AJV validator
|
|
6676
|
+
*/
|
|
6677
|
+
contextProviderName: "qe-neb";
|
|
6678
|
+
} | {
|
|
6679
|
+
IBRAV: number;
|
|
6680
|
+
RESTART_MODE: "from_scratch" | "restart";
|
|
6681
|
+
ATOMIC_SPECIES: {
|
|
6682
|
+
/**
|
|
6683
|
+
* label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)
|
|
6684
|
+
*/
|
|
6685
|
+
X: string;
|
|
6686
|
+
/**
|
|
6687
|
+
* mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)
|
|
6688
|
+
*/
|
|
6689
|
+
Mass_X: number;
|
|
6690
|
+
/**
|
|
6691
|
+
* PseudoPot_X
|
|
6692
|
+
*/
|
|
6693
|
+
PseudoPot_X: string;
|
|
6694
|
+
}[];
|
|
6695
|
+
ATOMIC_SPECIES_WITH_LABELS: {
|
|
6696
|
+
/**
|
|
6697
|
+
* label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)
|
|
6698
|
+
*/
|
|
6699
|
+
X: string;
|
|
6700
|
+
/**
|
|
6701
|
+
* mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)
|
|
6702
|
+
*/
|
|
6703
|
+
Mass_X: number;
|
|
6704
|
+
/**
|
|
6705
|
+
* PseudoPot_X
|
|
6706
|
+
*/
|
|
6707
|
+
PseudoPot_X: string;
|
|
6708
|
+
}[];
|
|
6709
|
+
/**
|
|
6710
|
+
* number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)
|
|
6711
|
+
*/
|
|
6712
|
+
NAT: number;
|
|
6713
|
+
/**
|
|
6714
|
+
* number of types of atoms in the unit cell
|
|
6715
|
+
*/
|
|
6716
|
+
NTYP: number;
|
|
6717
|
+
/**
|
|
6718
|
+
* Number of different atomic species including labels
|
|
6719
|
+
*/
|
|
6720
|
+
NTYP_WITH_LABELS: number;
|
|
6721
|
+
ATOMIC_POSITIONS: {
|
|
6722
|
+
/**
|
|
6723
|
+
* label of the atom as specified in ATOMIC_SPECIES
|
|
6724
|
+
*/
|
|
6725
|
+
X?: string;
|
|
6726
|
+
/**
|
|
6727
|
+
* atomic positions
|
|
6728
|
+
*/
|
|
6729
|
+
x: number;
|
|
6730
|
+
/**
|
|
6731
|
+
* atomic positions
|
|
6732
|
+
*/
|
|
6733
|
+
y: number;
|
|
6734
|
+
/**
|
|
6735
|
+
* atomic positions
|
|
6736
|
+
*/
|
|
6737
|
+
z: number;
|
|
6738
|
+
"if_pos(1)"?: number;
|
|
6739
|
+
"if_pos(2)"?: number;
|
|
6740
|
+
"if_pos(3)"?: number;
|
|
6741
|
+
}[];
|
|
6742
|
+
/**
|
|
6743
|
+
* Formatted text block for ATOMIC_POSITIONS card WITHOUT constraints. Format: 'X x y z' per line
|
|
6744
|
+
*/
|
|
6745
|
+
ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS: string;
|
|
6746
|
+
CELL_PARAMETERS: {
|
|
6747
|
+
/**
|
|
6748
|
+
* @minItems 3
|
|
6749
|
+
* @maxItems 3
|
|
6750
|
+
*/
|
|
6751
|
+
v1?: [number, number, number];
|
|
6752
|
+
/**
|
|
6753
|
+
* @minItems 3
|
|
6754
|
+
* @maxItems 3
|
|
6755
|
+
*/
|
|
6756
|
+
v2?: [number, number, number];
|
|
6757
|
+
/**
|
|
6758
|
+
* @minItems 3
|
|
6759
|
+
* @maxItems 3
|
|
6760
|
+
*/
|
|
6761
|
+
v3?: [number, number, number];
|
|
6762
|
+
};
|
|
6763
|
+
/**
|
|
6764
|
+
* Descriminator for AJV validator
|
|
6765
|
+
*/
|
|
6766
|
+
contextProviderName: "qe-pwx";
|
|
6767
|
+
} | {
|
|
6768
|
+
/**
|
|
6769
|
+
* POSCAR content for VASP including lattice, atom types, positions and constraints.
|
|
6770
|
+
*/
|
|
6771
|
+
POSCAR: string;
|
|
6772
|
+
/**
|
|
6773
|
+
* POSCAR content for VASP including lattice, atom types, positions and constraints. May differ in how constraints are represented.
|
|
6774
|
+
*/
|
|
6775
|
+
POSCAR_WITH_CONSTRAINTS: string;
|
|
6776
|
+
/**
|
|
6777
|
+
* Descriminator for AJV validator
|
|
6778
|
+
*/
|
|
6779
|
+
contextProviderName: "vasp";
|
|
6780
|
+
} | {
|
|
6781
|
+
/**
|
|
6782
|
+
* POSCAR content with constraints for the first NEB image.
|
|
6783
|
+
*/
|
|
6784
|
+
FIRST_IMAGE: string;
|
|
6785
|
+
/**
|
|
6786
|
+
* POSCAR content with constraints for the last NEB image.
|
|
6787
|
+
*/
|
|
6788
|
+
LAST_IMAGE: string;
|
|
6789
|
+
/**
|
|
6790
|
+
* POSCAR contents with constraints for all intermediate NEB images.
|
|
6791
|
+
*/
|
|
6792
|
+
INTERMEDIATE_IMAGES: string[];
|
|
6793
|
+
/**
|
|
6794
|
+
* Descriminator for AJV validator
|
|
6795
|
+
*/
|
|
6796
|
+
contextProviderName: "vasp-neb";
|
|
6797
|
+
};
|
|
6798
|
+
extraData: {
|
|
6799
|
+
/**
|
|
6800
|
+
* UI only property used to track material change for re-render
|
|
6801
|
+
*/
|
|
6802
|
+
materialHash?: string;
|
|
6803
|
+
};
|
|
6804
|
+
isEdited: boolean;
|
|
6805
|
+
} | {
|
|
6806
|
+
name: "cutoffs";
|
|
6807
|
+
/**
|
|
6808
|
+
* Planewave cutoff parameters for electronic wavefunctions and density. Units are specific to simulation engine.
|
|
6809
|
+
*/
|
|
6810
|
+
data: {
|
|
6811
|
+
wavefunction?: number;
|
|
6812
|
+
density?: number;
|
|
6813
|
+
};
|
|
6814
|
+
isEdited: boolean;
|
|
6815
|
+
extraData: {};
|
|
6816
|
+
} | {
|
|
6817
|
+
name: "kgrid" | "qgrid" | "igrid";
|
|
6818
|
+
/**
|
|
6819
|
+
* 3D grid with shifts for k-point or q-point sampling.
|
|
6820
|
+
*/
|
|
6821
|
+
data: {
|
|
6822
|
+
dimensions: [number, number, number] | [string, string, string];
|
|
6823
|
+
/**
|
|
6824
|
+
* @minItems 3
|
|
6825
|
+
* @maxItems 3
|
|
6826
|
+
*/
|
|
6827
|
+
shifts?: [number, number, number];
|
|
6828
|
+
/**
|
|
6829
|
+
* @minItems 3
|
|
6830
|
+
* @maxItems 3
|
|
6831
|
+
*/
|
|
6832
|
+
reciprocalVectorRatios?: [number, number, number];
|
|
6833
|
+
gridMetricType: "KPPRA" | "spacing";
|
|
6834
|
+
gridMetricValue: number;
|
|
6835
|
+
preferGridMetric?: boolean;
|
|
6836
|
+
};
|
|
6837
|
+
extraData: {
|
|
6838
|
+
/**
|
|
6839
|
+
* UI only property used to track material change for re-render
|
|
6840
|
+
*/
|
|
6841
|
+
materialHash?: string;
|
|
6842
|
+
};
|
|
6843
|
+
isEdited: boolean;
|
|
6844
|
+
} | {
|
|
6845
|
+
name: "qpath" | "ipath" | "kpath" | "explicitKPath" | "explicitKPath2PIBA";
|
|
6846
|
+
/**
|
|
6847
|
+
* Path in reciprocal space for band structure calculations. User-editable and persisted fields only (coordinates are derived at render time).
|
|
6848
|
+
*
|
|
6849
|
+
* @minItems 1
|
|
6850
|
+
*/
|
|
6851
|
+
data: [
|
|
6852
|
+
{
|
|
6853
|
+
point: string;
|
|
6854
|
+
steps: number;
|
|
6855
|
+
},
|
|
6856
|
+
...{
|
|
6857
|
+
point: string;
|
|
6858
|
+
steps: number;
|
|
6859
|
+
}[]
|
|
6860
|
+
];
|
|
6861
|
+
extraData: {
|
|
6862
|
+
/**
|
|
6863
|
+
* UI only property used to track material change for re-render
|
|
6864
|
+
*/
|
|
6865
|
+
materialHash?: string;
|
|
6866
|
+
};
|
|
6867
|
+
isEdited: boolean;
|
|
6868
|
+
} | {
|
|
6869
|
+
name: "hubbard_j";
|
|
6870
|
+
/**
|
|
6871
|
+
* Hubbard parameters for DFT+U+J calculation.
|
|
6872
|
+
*
|
|
6873
|
+
* @minItems 1
|
|
6874
|
+
*/
|
|
6875
|
+
data: [
|
|
6876
|
+
{
|
|
6877
|
+
paramType?: "U" | "J" | "B" | "E2" | "E3";
|
|
6878
|
+
atomicSpecies?: string;
|
|
6879
|
+
atomicOrbital?: string;
|
|
6880
|
+
value?: number;
|
|
6881
|
+
},
|
|
6882
|
+
...{
|
|
6883
|
+
paramType?: "U" | "J" | "B" | "E2" | "E3";
|
|
6884
|
+
atomicSpecies?: string;
|
|
6885
|
+
atomicOrbital?: string;
|
|
6886
|
+
value?: number;
|
|
6887
|
+
}[]
|
|
6888
|
+
];
|
|
6889
|
+
isEdited: boolean;
|
|
6890
|
+
extraData: {};
|
|
6891
|
+
} | {
|
|
6892
|
+
name: "hubbard_u";
|
|
6893
|
+
/**
|
|
6894
|
+
* Hubbard U parameters for DFT+U or DFT+U+V calculation.
|
|
6895
|
+
*/
|
|
6896
|
+
data: {
|
|
6897
|
+
atomicSpecies?: string;
|
|
6898
|
+
atomicOrbital?: string;
|
|
6899
|
+
hubbardUValue?: number;
|
|
6900
|
+
}[];
|
|
6901
|
+
extraData: {
|
|
6902
|
+
/**
|
|
6903
|
+
* UI only property used to track material change for re-render
|
|
6904
|
+
*/
|
|
6905
|
+
materialHash?: string;
|
|
6906
|
+
};
|
|
6907
|
+
isEdited: boolean;
|
|
6908
|
+
} | {
|
|
6909
|
+
name: "hubbard_v";
|
|
6910
|
+
/**
|
|
6911
|
+
* Hubbard V parameters for DFT+U+V calculation.
|
|
6912
|
+
*
|
|
6913
|
+
* @minItems 1
|
|
6914
|
+
*/
|
|
6915
|
+
data: [
|
|
6916
|
+
{
|
|
6917
|
+
atomicSpecies?: string;
|
|
6918
|
+
siteIndex?: number;
|
|
6919
|
+
atomicOrbital?: string;
|
|
6920
|
+
atomicSpecies2?: string;
|
|
6921
|
+
siteIndex2?: number;
|
|
6922
|
+
atomicOrbital2?: string;
|
|
6923
|
+
hubbardVValue?: number;
|
|
6924
|
+
},
|
|
6925
|
+
...{
|
|
6926
|
+
atomicSpecies?: string;
|
|
6927
|
+
siteIndex?: number;
|
|
6928
|
+
atomicOrbital?: string;
|
|
6929
|
+
atomicSpecies2?: string;
|
|
6930
|
+
siteIndex2?: number;
|
|
6931
|
+
atomicOrbital2?: string;
|
|
6932
|
+
hubbardVValue?: number;
|
|
6933
|
+
}[]
|
|
6934
|
+
];
|
|
6935
|
+
isEdited: boolean;
|
|
6936
|
+
extraData: {};
|
|
6937
|
+
} | {
|
|
6938
|
+
name: "hubbard_legacy";
|
|
6939
|
+
/**
|
|
6940
|
+
* Hubbard parameters for DFT+U calculation.
|
|
6941
|
+
*
|
|
6942
|
+
* @minItems 1
|
|
6943
|
+
*/
|
|
6944
|
+
data: [
|
|
6945
|
+
{
|
|
6946
|
+
atomicSpecies?: string;
|
|
6947
|
+
atomicSpeciesIndex?: number;
|
|
6948
|
+
hubbardUValue?: number;
|
|
6949
|
+
},
|
|
6950
|
+
...{
|
|
6951
|
+
atomicSpecies?: string;
|
|
6952
|
+
atomicSpeciesIndex?: number;
|
|
6953
|
+
hubbardUValue?: number;
|
|
6954
|
+
}[]
|
|
6955
|
+
];
|
|
6956
|
+
isEdited: boolean;
|
|
6957
|
+
extraData: {};
|
|
6958
|
+
} | {
|
|
6959
|
+
name: "neb";
|
|
6960
|
+
/**
|
|
6961
|
+
* Number of intermediate NEB images.
|
|
6962
|
+
*/
|
|
6963
|
+
data: {
|
|
6964
|
+
nImages?: number;
|
|
6965
|
+
};
|
|
6966
|
+
isEdited: boolean;
|
|
6967
|
+
extraData: {};
|
|
6968
|
+
} | {
|
|
6969
|
+
name: "boundaryConditions";
|
|
6970
|
+
data: {
|
|
6971
|
+
/**
|
|
6972
|
+
* If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab.
|
|
6973
|
+
*/
|
|
6974
|
+
type?: "pbc" | "bc1" | "bc2" | "bc3";
|
|
6975
|
+
offset?: number;
|
|
6976
|
+
electricField?: number;
|
|
6977
|
+
targetFermiEnergy?: number;
|
|
6978
|
+
};
|
|
6979
|
+
extraData: {
|
|
6980
|
+
/**
|
|
6981
|
+
* UI only property used to track material change for re-render
|
|
6982
|
+
*/
|
|
6983
|
+
materialHash?: string;
|
|
6984
|
+
};
|
|
6985
|
+
isEdited: boolean;
|
|
6986
|
+
} | {
|
|
6987
|
+
name: "mlSettings";
|
|
6988
|
+
/**
|
|
6989
|
+
* Settings important to machine learning runs.
|
|
6990
|
+
*/
|
|
6991
|
+
data: {
|
|
6992
|
+
target_column_name?: string;
|
|
6993
|
+
problem_category?: "regression" | "classification" | "clustering";
|
|
6994
|
+
};
|
|
6995
|
+
isEdited: boolean;
|
|
6996
|
+
extraData: {};
|
|
6997
|
+
} | {
|
|
6998
|
+
name: "mlTrainTestSplit";
|
|
6999
|
+
/**
|
|
7000
|
+
* Fraction held as the test set. For example, a value of 0.2 corresponds to an 80/20 train/test split.
|
|
7001
|
+
*/
|
|
7002
|
+
data: {
|
|
7003
|
+
fraction_held_as_test_set?: number;
|
|
7004
|
+
};
|
|
7005
|
+
isEdited: boolean;
|
|
7006
|
+
extraData: {};
|
|
7007
|
+
} | {
|
|
7008
|
+
name: "dynamics";
|
|
7009
|
+
/**
|
|
7010
|
+
* Important parameters for molecular dynamics calculation
|
|
7011
|
+
*/
|
|
7012
|
+
data: {
|
|
7013
|
+
numberOfSteps?: number;
|
|
7014
|
+
timeStep?: number;
|
|
7015
|
+
electronMass?: number;
|
|
7016
|
+
temperature?: number;
|
|
7017
|
+
};
|
|
7018
|
+
isEdited: boolean;
|
|
7019
|
+
extraData: {};
|
|
7020
|
+
} | {
|
|
7021
|
+
name: "collinearMagnetization";
|
|
7022
|
+
/**
|
|
7023
|
+
* Set starting magnetization, can have values in the range [-1, +1].
|
|
7024
|
+
*/
|
|
7025
|
+
data: {
|
|
7026
|
+
startingMagnetization: {
|
|
7027
|
+
atomicSpecies: string;
|
|
7028
|
+
value: number;
|
|
7029
|
+
index: number;
|
|
7030
|
+
}[];
|
|
7031
|
+
isTotalMagnetization: boolean;
|
|
7032
|
+
totalMagnetization: number;
|
|
7033
|
+
};
|
|
7034
|
+
extraData: {
|
|
7035
|
+
/**
|
|
7036
|
+
* UI only property used to track material change for re-render
|
|
7037
|
+
*/
|
|
7038
|
+
materialHash?: string;
|
|
7039
|
+
};
|
|
7040
|
+
isEdited: boolean;
|
|
7041
|
+
} | {
|
|
7042
|
+
name: "nonCollinearMagnetization";
|
|
7043
|
+
/**
|
|
7044
|
+
* Non-collinear magnetization parameters including starting magnetization, spin angles, and constraints.
|
|
7045
|
+
*/
|
|
7046
|
+
data: {
|
|
7047
|
+
isExistingChargeDensity?: boolean;
|
|
7048
|
+
isStartingMagnetization?: boolean;
|
|
7049
|
+
startingMagnetization?: {
|
|
7050
|
+
index?: number;
|
|
7051
|
+
atomicSpecies?: string;
|
|
7052
|
+
value?: number;
|
|
7053
|
+
}[];
|
|
7054
|
+
isArbitrarySpinAngle?: boolean;
|
|
7055
|
+
isArbitrarySpinDirection?: boolean;
|
|
7056
|
+
lforcet?: boolean;
|
|
7057
|
+
spinAngles?: {
|
|
7058
|
+
index?: number;
|
|
7059
|
+
atomicSpecies?: string;
|
|
7060
|
+
angle1?: number;
|
|
7061
|
+
angle2?: number;
|
|
7062
|
+
}[];
|
|
7063
|
+
isConstrainedMagnetization?: boolean;
|
|
7064
|
+
constrainedMagnetization?: {
|
|
7065
|
+
constrainType?: "none" | "total" | "atomic" | "total direction" | "atomic direction";
|
|
7066
|
+
lambda?: number;
|
|
7067
|
+
};
|
|
7068
|
+
isFixedMagnetization?: boolean;
|
|
7069
|
+
fixedMagnetization?: {
|
|
7070
|
+
x?: number;
|
|
7071
|
+
y?: number;
|
|
7072
|
+
z?: number;
|
|
7073
|
+
};
|
|
7074
|
+
};
|
|
7075
|
+
extraData: {
|
|
7076
|
+
/**
|
|
7077
|
+
* UI only property used to track material change for re-render
|
|
7078
|
+
*/
|
|
7079
|
+
materialHash?: string;
|
|
7080
|
+
};
|
|
7081
|
+
isEdited: boolean;
|
|
7082
|
+
})[];
|
|
7083
|
+
} | {
|
|
7084
|
+
/**
|
|
7085
|
+
* entity identity
|
|
7086
|
+
*/
|
|
7087
|
+
_id?: string;
|
|
7088
|
+
/**
|
|
7089
|
+
* entity slug
|
|
7090
|
+
*/
|
|
7091
|
+
slug?: string;
|
|
7092
|
+
systemName?: string;
|
|
7093
|
+
/**
|
|
7094
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
7095
|
+
*/
|
|
7096
|
+
schemaVersion?: string;
|
|
7097
|
+
/**
|
|
7098
|
+
* entity name
|
|
7099
|
+
*/
|
|
7100
|
+
name: string;
|
|
7101
|
+
/**
|
|
7102
|
+
* Identifies that entity is defaultable
|
|
7103
|
+
*/
|
|
7104
|
+
isDefault?: boolean;
|
|
7105
|
+
/**
|
|
7106
|
+
* names of the pre-processors for this calculation
|
|
7107
|
+
*/
|
|
7108
|
+
preProcessors: {
|
|
7109
|
+
/**
|
|
7110
|
+
* The name of this item. e.g. scf_accuracy
|
|
7111
|
+
*/
|
|
7112
|
+
name: string;
|
|
7113
|
+
[k: string]: unknown;
|
|
7114
|
+
}[];
|
|
7115
|
+
/**
|
|
7116
|
+
* names of the post-processors for this calculation
|
|
7117
|
+
*/
|
|
7118
|
+
postProcessors: {
|
|
7119
|
+
/**
|
|
7120
|
+
* The name of this item. e.g. scf_accuracy
|
|
7121
|
+
*/
|
|
7122
|
+
name: string;
|
|
7123
|
+
[k: string]: unknown;
|
|
7124
|
+
}[];
|
|
7125
|
+
/**
|
|
7126
|
+
* names of the monitors for this calculation
|
|
7127
|
+
*/
|
|
7128
|
+
monitors: {
|
|
7129
|
+
/**
|
|
7130
|
+
* The name of this item. e.g. scf_accuracy
|
|
7131
|
+
*/
|
|
7132
|
+
name: string;
|
|
7133
|
+
[k: string]: unknown;
|
|
7134
|
+
}[];
|
|
7135
|
+
/**
|
|
7136
|
+
* names of the results for this calculation
|
|
7137
|
+
*/
|
|
7138
|
+
results: {
|
|
7139
|
+
/**
|
|
7140
|
+
* The name of this item. e.g. scf_accuracy
|
|
7141
|
+
*/
|
|
7142
|
+
name: string;
|
|
7143
|
+
[k: string]: unknown;
|
|
7144
|
+
}[];
|
|
7145
|
+
/**
|
|
7146
|
+
* entity tags
|
|
7147
|
+
*/
|
|
7148
|
+
tags?: string[];
|
|
7149
|
+
statusTrack?: {
|
|
7150
|
+
trackedAt: number;
|
|
7151
|
+
status: string;
|
|
7152
|
+
repetition?: number;
|
|
7153
|
+
}[];
|
|
7154
|
+
isDraft?: boolean;
|
|
7155
|
+
/**
|
|
7156
|
+
* Whether this unit is the first one to be executed.
|
|
7157
|
+
*/
|
|
7158
|
+
head?: boolean;
|
|
7159
|
+
/**
|
|
7160
|
+
* Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
|
|
7161
|
+
*/
|
|
7162
|
+
flowchartId: string;
|
|
7163
|
+
/**
|
|
7164
|
+
* Next unit's flowchartId. If empty, the current unit is the last.
|
|
7165
|
+
*/
|
|
7166
|
+
next?: string;
|
|
7167
|
+
/**
|
|
7168
|
+
* Whether Rupy should attempt to use Jinja templating to add context variables into the unit
|
|
7169
|
+
*/
|
|
7170
|
+
enableRender?: boolean;
|
|
7171
|
+
/**
|
|
7172
|
+
* Status of the unit.
|
|
7173
|
+
*/
|
|
7174
|
+
status?: "idle" | "active" | "warning" | "error" | "finished";
|
|
7175
|
+
scope?: string;
|
|
7176
|
+
type?: "assignment";
|
|
7177
|
+
/**
|
|
7178
|
+
* Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.
|
|
7179
|
+
*/
|
|
7180
|
+
input?: {
|
|
7181
|
+
/**
|
|
7182
|
+
* Scope of the variable. e.g. 'global' or 'flowchart_id_2'
|
|
7183
|
+
*/
|
|
7184
|
+
scope: string;
|
|
7185
|
+
/**
|
|
7186
|
+
* Name of the input data. e.g. total_energy
|
|
7187
|
+
*/
|
|
7188
|
+
name: string;
|
|
7189
|
+
}[];
|
|
7190
|
+
/**
|
|
7191
|
+
* Name of the global variable. e.g. 'x'
|
|
7192
|
+
*/
|
|
7193
|
+
operand: string;
|
|
7194
|
+
/**
|
|
7195
|
+
* Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)
|
|
7196
|
+
*/
|
|
7197
|
+
value: string | boolean | number;
|
|
7198
|
+
} | {
|
|
7199
|
+
/**
|
|
7200
|
+
* entity identity
|
|
7201
|
+
*/
|
|
7202
|
+
_id?: string;
|
|
7203
|
+
/**
|
|
7204
|
+
* entity slug
|
|
7205
|
+
*/
|
|
7206
|
+
slug?: string;
|
|
7207
|
+
systemName?: string;
|
|
7208
|
+
/**
|
|
7209
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
7210
|
+
*/
|
|
7211
|
+
schemaVersion?: string;
|
|
7212
|
+
/**
|
|
7213
|
+
* entity name
|
|
7214
|
+
*/
|
|
7215
|
+
name: string;
|
|
7216
|
+
/**
|
|
7217
|
+
* Identifies that entity is defaultable
|
|
7218
|
+
*/
|
|
7219
|
+
isDefault?: boolean;
|
|
7220
|
+
/**
|
|
7221
|
+
* names of the pre-processors for this calculation
|
|
7222
|
+
*/
|
|
7223
|
+
preProcessors: {
|
|
7224
|
+
/**
|
|
7225
|
+
* The name of this item. e.g. scf_accuracy
|
|
7226
|
+
*/
|
|
7227
|
+
name: string;
|
|
7228
|
+
[k: string]: unknown;
|
|
7229
|
+
}[];
|
|
7230
|
+
/**
|
|
7231
|
+
* names of the post-processors for this calculation
|
|
7232
|
+
*/
|
|
7233
|
+
postProcessors: {
|
|
7234
|
+
/**
|
|
7235
|
+
* The name of this item. e.g. scf_accuracy
|
|
7236
|
+
*/
|
|
7237
|
+
name: string;
|
|
7238
|
+
[k: string]: unknown;
|
|
7239
|
+
}[];
|
|
7240
|
+
/**
|
|
7241
|
+
* names of the monitors for this calculation
|
|
7242
|
+
*/
|
|
7243
|
+
monitors: {
|
|
7244
|
+
/**
|
|
7245
|
+
* The name of this item. e.g. scf_accuracy
|
|
7246
|
+
*/
|
|
7247
|
+
name: string;
|
|
7248
|
+
[k: string]: unknown;
|
|
7249
|
+
}[];
|
|
7250
|
+
/**
|
|
7251
|
+
* names of the results for this calculation
|
|
7252
|
+
*/
|
|
7253
|
+
results: {
|
|
7254
|
+
/**
|
|
7255
|
+
* The name of this item. e.g. scf_accuracy
|
|
7256
|
+
*/
|
|
7257
|
+
name: string;
|
|
7258
|
+
[k: string]: unknown;
|
|
7259
|
+
}[];
|
|
7260
|
+
/**
|
|
7261
|
+
* entity tags
|
|
7262
|
+
*/
|
|
7263
|
+
tags?: string[];
|
|
7264
|
+
statusTrack?: {
|
|
7265
|
+
trackedAt: number;
|
|
7266
|
+
status: string;
|
|
7267
|
+
repetition?: number;
|
|
7268
|
+
}[];
|
|
7269
|
+
isDraft?: boolean;
|
|
7270
|
+
/**
|
|
7271
|
+
* Whether this unit is the first one to be executed.
|
|
7272
|
+
*/
|
|
7273
|
+
head?: boolean;
|
|
7274
|
+
/**
|
|
7275
|
+
* Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
|
|
7276
|
+
*/
|
|
7277
|
+
flowchartId: string;
|
|
7278
|
+
/**
|
|
7279
|
+
* Next unit's flowchartId. If empty, the current unit is the last.
|
|
7280
|
+
*/
|
|
7281
|
+
next?: string;
|
|
7282
|
+
/**
|
|
7283
|
+
* Whether Rupy should attempt to use Jinja templating to add context variables into the unit
|
|
7284
|
+
*/
|
|
7285
|
+
enableRender?: boolean;
|
|
7286
|
+
/**
|
|
7287
|
+
* Status of the unit.
|
|
7288
|
+
*/
|
|
7289
|
+
status?: "idle" | "active" | "warning" | "error" | "finished";
|
|
7290
|
+
type?: "error";
|
|
7291
|
+
/**
|
|
7292
|
+
* JSON string with validation/hydration details: { error, json, schema }
|
|
7293
|
+
*/
|
|
7294
|
+
reason: string;
|
|
7295
|
+
})[];
|
|
7296
|
+
model: {
|
|
7297
|
+
type: "dft";
|
|
7298
|
+
subtype: "lda";
|
|
7299
|
+
functional: "pz" | "pw" | "vwn" | "other";
|
|
7300
|
+
method: {
|
|
7301
|
+
/**
|
|
7302
|
+
* general type of this method, eg. `pseudopotential`
|
|
7303
|
+
*/
|
|
7304
|
+
type: string;
|
|
7305
|
+
/**
|
|
7306
|
+
* general subtype of this method, eg. `ultra-soft`
|
|
7307
|
+
*/
|
|
7308
|
+
subtype: string;
|
|
7309
|
+
/**
|
|
7310
|
+
* Object showing the actual possible precision based on theory and implementation
|
|
7311
|
+
*/
|
|
7312
|
+
precision?: {};
|
|
7313
|
+
/**
|
|
7314
|
+
* additional data specific to method, eg. array of pseudopotentials
|
|
7315
|
+
*/
|
|
7316
|
+
data?: {
|
|
7317
|
+
searchText?: string;
|
|
7318
|
+
[k: string]: unknown;
|
|
7319
|
+
};
|
|
7320
|
+
};
|
|
7321
|
+
} | {
|
|
7322
|
+
type: "dft";
|
|
7323
|
+
subtype: "gga";
|
|
7324
|
+
functional: "pbe" | "pbesol" | "pw91" | "other";
|
|
7325
|
+
method: {
|
|
7326
|
+
/**
|
|
7327
|
+
* general type of this method, eg. `pseudopotential`
|
|
7328
|
+
*/
|
|
7329
|
+
type: string;
|
|
7330
|
+
/**
|
|
7331
|
+
* general subtype of this method, eg. `ultra-soft`
|
|
7332
|
+
*/
|
|
7333
|
+
subtype: string;
|
|
7334
|
+
/**
|
|
7335
|
+
* Object showing the actual possible precision based on theory and implementation
|
|
7336
|
+
*/
|
|
7337
|
+
precision?: {};
|
|
7338
|
+
/**
|
|
7339
|
+
* additional data specific to method, eg. array of pseudopotentials
|
|
7340
|
+
*/
|
|
7341
|
+
data?: {
|
|
7342
|
+
searchText?: string;
|
|
7343
|
+
[k: string]: unknown;
|
|
7344
|
+
};
|
|
7345
|
+
};
|
|
7346
|
+
} | {
|
|
7347
|
+
type: "dft";
|
|
7348
|
+
subtype: "hybrid";
|
|
7349
|
+
functional: "b3lyp" | "hse06" | "other";
|
|
7350
|
+
method: {
|
|
7351
|
+
/**
|
|
7352
|
+
* general type of this method, eg. `pseudopotential`
|
|
7353
|
+
*/
|
|
7354
|
+
type: string;
|
|
7355
|
+
/**
|
|
7356
|
+
* general subtype of this method, eg. `ultra-soft`
|
|
7357
|
+
*/
|
|
7358
|
+
subtype: string;
|
|
7359
|
+
/**
|
|
7360
|
+
* Object showing the actual possible precision based on theory and implementation
|
|
7361
|
+
*/
|
|
7362
|
+
precision?: {};
|
|
7363
|
+
/**
|
|
7364
|
+
* additional data specific to method, eg. array of pseudopotentials
|
|
7365
|
+
*/
|
|
7366
|
+
data?: {
|
|
7367
|
+
searchText?: string;
|
|
7368
|
+
[k: string]: unknown;
|
|
7369
|
+
};
|
|
7370
|
+
};
|
|
7371
|
+
} | {
|
|
7372
|
+
type: "ml";
|
|
7373
|
+
subtype: "re";
|
|
7374
|
+
method: {
|
|
7375
|
+
/**
|
|
7376
|
+
* general type of this method, eg. `pseudopotential`
|
|
7377
|
+
*/
|
|
7378
|
+
type: string;
|
|
7379
|
+
/**
|
|
7380
|
+
* general subtype of this method, eg. `ultra-soft`
|
|
7381
|
+
*/
|
|
7382
|
+
subtype: string;
|
|
7383
|
+
/**
|
|
7384
|
+
* Object showing the actual possible precision based on theory and implementation
|
|
7385
|
+
*/
|
|
7386
|
+
precision?: {};
|
|
7387
|
+
/**
|
|
7388
|
+
* additional data specific to method, eg. array of pseudopotentials
|
|
7389
|
+
*/
|
|
7390
|
+
data?: {
|
|
7391
|
+
searchText?: string;
|
|
7392
|
+
[k: string]: unknown;
|
|
7393
|
+
};
|
|
7394
|
+
};
|
|
7395
|
+
} | {
|
|
7396
|
+
type: "unknown";
|
|
7397
|
+
subtype: "unknown";
|
|
7398
|
+
method: {
|
|
7399
|
+
/**
|
|
7400
|
+
* general type of this method, eg. `pseudopotential`
|
|
7401
|
+
*/
|
|
7402
|
+
type: string;
|
|
7403
|
+
/**
|
|
7404
|
+
* general subtype of this method, eg. `ultra-soft`
|
|
7405
|
+
*/
|
|
7406
|
+
subtype: string;
|
|
7407
|
+
/**
|
|
7408
|
+
* Object showing the actual possible precision based on theory and implementation
|
|
7409
|
+
*/
|
|
7410
|
+
precision?: {};
|
|
7411
|
+
/**
|
|
7412
|
+
* additional data specific to method, eg. array of pseudopotentials
|
|
7413
|
+
*/
|
|
7414
|
+
data?: {
|
|
7415
|
+
searchText?: string;
|
|
7416
|
+
[k: string]: unknown;
|
|
7417
|
+
};
|
|
7418
|
+
};
|
|
7419
|
+
};
|
|
7420
|
+
application: {
|
|
7421
|
+
/**
|
|
7422
|
+
* entity identity
|
|
7423
|
+
*/
|
|
7424
|
+
_id?: string;
|
|
7425
|
+
/**
|
|
7426
|
+
* entity slug
|
|
7427
|
+
*/
|
|
7428
|
+
slug?: string;
|
|
7429
|
+
systemName?: string;
|
|
7430
|
+
/**
|
|
7431
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
7432
|
+
*/
|
|
7433
|
+
schemaVersion?: string;
|
|
7434
|
+
/**
|
|
7435
|
+
* entity name
|
|
7436
|
+
*/
|
|
7437
|
+
name: string;
|
|
7438
|
+
/**
|
|
7439
|
+
* Identifies that entity is defaultable
|
|
7440
|
+
*/
|
|
7441
|
+
isDefault?: boolean;
|
|
7442
|
+
/**
|
|
7443
|
+
* The short name of the application. e.g. qe
|
|
7444
|
+
*/
|
|
7445
|
+
shortName: string;
|
|
7446
|
+
/**
|
|
7447
|
+
* Application's short description.
|
|
7448
|
+
*/
|
|
7449
|
+
summary: string;
|
|
7450
|
+
/**
|
|
7451
|
+
* Application version. e.g. 5.3.5
|
|
7452
|
+
*/
|
|
7453
|
+
version: string;
|
|
7454
|
+
/**
|
|
7455
|
+
* Application build. e.g. VTST
|
|
7456
|
+
*/
|
|
7457
|
+
build: string;
|
|
7458
|
+
/**
|
|
7459
|
+
* Whether the version is the default version
|
|
7460
|
+
*/
|
|
7461
|
+
isDefaultVersion?: boolean;
|
|
7462
|
+
/**
|
|
7463
|
+
* Whether advanced compute options are present
|
|
7464
|
+
*/
|
|
7465
|
+
hasAdvancedComputeOptions?: boolean;
|
|
7466
|
+
/**
|
|
7467
|
+
* Whether licensing is present
|
|
7468
|
+
*/
|
|
7469
|
+
isLicensed?: boolean;
|
|
7470
|
+
/**
|
|
7471
|
+
* Whether the application is using (being passed during a downstream processing routine) a material structure.
|
|
7472
|
+
*/
|
|
7473
|
+
isUsingMaterial?: boolean;
|
|
7474
|
+
/**
|
|
7475
|
+
* The run configuration of the application
|
|
7476
|
+
*/
|
|
7477
|
+
runConfig?: {
|
|
7478
|
+
/**
|
|
7479
|
+
* The command template of the application
|
|
7480
|
+
*/
|
|
7481
|
+
commandTemplate: string;
|
|
7482
|
+
/**
|
|
7483
|
+
* The output file name of the application
|
|
7484
|
+
*/
|
|
7485
|
+
outFileName: string;
|
|
7486
|
+
};
|
|
7487
|
+
};
|
|
7488
|
+
isMultiMaterial?: boolean;
|
|
7489
|
+
/**
|
|
7490
|
+
* Defines whether to store the results/properties extracted in this unit to properties collection
|
|
7491
|
+
*/
|
|
7492
|
+
isDraft?: boolean;
|
|
7493
|
+
}[];
|
|
7494
|
+
/**
|
|
7495
|
+
* Contains the Units of the Workflow
|
|
7496
|
+
*/
|
|
7497
|
+
units: ({
|
|
7498
|
+
/**
|
|
7499
|
+
* entity identity
|
|
7500
|
+
*/
|
|
7501
|
+
_id?: string;
|
|
7502
|
+
/**
|
|
7503
|
+
* entity slug
|
|
7504
|
+
*/
|
|
7505
|
+
slug?: string;
|
|
7506
|
+
systemName?: string;
|
|
7507
|
+
/**
|
|
7508
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
7509
|
+
*/
|
|
7510
|
+
schemaVersion?: string;
|
|
7511
|
+
/**
|
|
7512
|
+
* entity name
|
|
7513
|
+
*/
|
|
7514
|
+
name: string;
|
|
7515
|
+
/**
|
|
7516
|
+
* Identifies that entity is defaultable
|
|
7517
|
+
*/
|
|
7518
|
+
isDefault?: boolean;
|
|
7519
|
+
/**
|
|
7520
|
+
* names of the pre-processors for this calculation
|
|
7521
|
+
*/
|
|
7522
|
+
preProcessors: {
|
|
7523
|
+
/**
|
|
7524
|
+
* The name of this item. e.g. scf_accuracy
|
|
7525
|
+
*/
|
|
7526
|
+
name: string;
|
|
7527
|
+
[k: string]: unknown;
|
|
7528
|
+
}[];
|
|
7529
|
+
/**
|
|
7530
|
+
* names of the post-processors for this calculation
|
|
7531
|
+
*/
|
|
7532
|
+
postProcessors: {
|
|
7533
|
+
/**
|
|
7534
|
+
* The name of this item. e.g. scf_accuracy
|
|
7535
|
+
*/
|
|
7536
|
+
name: string;
|
|
7537
|
+
[k: string]: unknown;
|
|
7538
|
+
}[];
|
|
7539
|
+
/**
|
|
7540
|
+
* names of the monitors for this calculation
|
|
7541
|
+
*/
|
|
7542
|
+
monitors: {
|
|
7543
|
+
/**
|
|
7544
|
+
* The name of this item. e.g. scf_accuracy
|
|
7545
|
+
*/
|
|
7546
|
+
name: string;
|
|
7547
|
+
[k: string]: unknown;
|
|
7548
|
+
}[];
|
|
7549
|
+
/**
|
|
7550
|
+
* names of the results for this calculation
|
|
7551
|
+
*/
|
|
7552
|
+
results: {
|
|
7553
|
+
/**
|
|
7554
|
+
* The name of this item. e.g. scf_accuracy
|
|
7555
|
+
*/
|
|
7556
|
+
name: string;
|
|
7557
|
+
[k: string]: unknown;
|
|
7558
|
+
}[];
|
|
7559
|
+
/**
|
|
7560
|
+
* entity tags
|
|
7561
|
+
*/
|
|
7562
|
+
tags?: string[];
|
|
7563
|
+
statusTrack?: {
|
|
7564
|
+
trackedAt: number;
|
|
7565
|
+
status: string;
|
|
7566
|
+
repetition?: number;
|
|
7567
|
+
}[];
|
|
7568
|
+
isDraft?: boolean;
|
|
7569
|
+
/**
|
|
7570
|
+
* Whether this unit is the first one to be executed.
|
|
7571
|
+
*/
|
|
7572
|
+
head?: boolean;
|
|
7573
|
+
/**
|
|
7574
|
+
* Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
|
|
7575
|
+
*/
|
|
7576
|
+
flowchartId: string;
|
|
7577
|
+
/**
|
|
7578
|
+
* Next unit's flowchartId. If empty, the current unit is the last.
|
|
7579
|
+
*/
|
|
7580
|
+
next?: string;
|
|
7581
|
+
/**
|
|
7582
|
+
* Whether Rupy should attempt to use Jinja templating to add context variables into the unit
|
|
7583
|
+
*/
|
|
7584
|
+
enableRender?: boolean;
|
|
7585
|
+
/**
|
|
7586
|
+
* Status of the unit.
|
|
7587
|
+
*/
|
|
7588
|
+
status?: "idle" | "active" | "warning" | "error" | "finished";
|
|
7589
|
+
type?: "map";
|
|
7590
|
+
/**
|
|
7591
|
+
* Id of workflow to run inside map
|
|
7592
|
+
*/
|
|
7593
|
+
workflowId: string;
|
|
7594
|
+
/**
|
|
7595
|
+
* Input information for map.
|
|
7596
|
+
*/
|
|
7597
|
+
input: {
|
|
7598
|
+
/**
|
|
7599
|
+
* Name of the target variable to substitute using the values below. e.g. K_POINTS
|
|
7600
|
+
*/
|
|
7601
|
+
target: string;
|
|
7602
|
+
/**
|
|
7603
|
+
* Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.
|
|
7604
|
+
*/
|
|
7605
|
+
scope?: string;
|
|
7606
|
+
/**
|
|
7607
|
+
* Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.
|
|
7608
|
+
*/
|
|
7609
|
+
name?: string;
|
|
7610
|
+
/**
|
|
7611
|
+
* Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution
|
|
7612
|
+
*/
|
|
7613
|
+
values?: (string | number | {})[];
|
|
7614
|
+
useValues?: boolean;
|
|
7615
|
+
};
|
|
7616
|
+
} | {
|
|
7617
|
+
/**
|
|
7618
|
+
* entity identity
|
|
7619
|
+
*/
|
|
7620
|
+
_id?: string;
|
|
7621
|
+
/**
|
|
7622
|
+
* entity slug
|
|
7623
|
+
*/
|
|
7624
|
+
slug?: string;
|
|
7625
|
+
systemName?: string;
|
|
7626
|
+
/**
|
|
7627
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
7628
|
+
*/
|
|
7629
|
+
schemaVersion?: string;
|
|
7630
|
+
/**
|
|
7631
|
+
* entity name
|
|
7632
|
+
*/
|
|
7633
|
+
name: string;
|
|
7634
|
+
/**
|
|
7635
|
+
* Identifies that entity is defaultable
|
|
7636
|
+
*/
|
|
7637
|
+
isDefault?: boolean;
|
|
7638
|
+
/**
|
|
7639
|
+
* names of the pre-processors for this calculation
|
|
7640
|
+
*/
|
|
7641
|
+
preProcessors: {
|
|
7642
|
+
/**
|
|
7643
|
+
* The name of this item. e.g. scf_accuracy
|
|
7644
|
+
*/
|
|
7645
|
+
name: string;
|
|
7646
|
+
[k: string]: unknown;
|
|
7647
|
+
}[];
|
|
7648
|
+
/**
|
|
7649
|
+
* names of the post-processors for this calculation
|
|
7650
|
+
*/
|
|
7651
|
+
postProcessors: {
|
|
7652
|
+
/**
|
|
7653
|
+
* The name of this item. e.g. scf_accuracy
|
|
7654
|
+
*/
|
|
7655
|
+
name: string;
|
|
7656
|
+
[k: string]: unknown;
|
|
7657
|
+
}[];
|
|
7658
|
+
/**
|
|
7659
|
+
* names of the monitors for this calculation
|
|
7660
|
+
*/
|
|
7661
|
+
monitors: {
|
|
7662
|
+
/**
|
|
7663
|
+
* The name of this item. e.g. scf_accuracy
|
|
7664
|
+
*/
|
|
7665
|
+
name: string;
|
|
7666
|
+
[k: string]: unknown;
|
|
7667
|
+
}[];
|
|
7668
|
+
/**
|
|
7669
|
+
* names of the results for this calculation
|
|
7670
|
+
*/
|
|
7671
|
+
results: {
|
|
7672
|
+
/**
|
|
7673
|
+
* The name of this item. e.g. scf_accuracy
|
|
7674
|
+
*/
|
|
7675
|
+
name: string;
|
|
7676
|
+
[k: string]: unknown;
|
|
7677
|
+
}[];
|
|
7678
|
+
/**
|
|
7679
|
+
* entity tags
|
|
7680
|
+
*/
|
|
7681
|
+
tags?: string[];
|
|
7682
|
+
statusTrack?: {
|
|
7683
|
+
trackedAt: number;
|
|
7684
|
+
status: string;
|
|
7685
|
+
repetition?: number;
|
|
7686
|
+
}[];
|
|
7687
|
+
isDraft?: boolean;
|
|
7688
|
+
/**
|
|
7689
|
+
* Whether this unit is the first one to be executed.
|
|
7690
|
+
*/
|
|
7691
|
+
head?: boolean;
|
|
7692
|
+
/**
|
|
7693
|
+
* Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
|
|
7694
|
+
*/
|
|
7695
|
+
flowchartId: string;
|
|
7696
|
+
/**
|
|
7697
|
+
* Next unit's flowchartId. If empty, the current unit is the last.
|
|
7698
|
+
*/
|
|
7699
|
+
next?: string;
|
|
7700
|
+
/**
|
|
7701
|
+
* Whether Rupy should attempt to use Jinja templating to add context variables into the unit
|
|
7702
|
+
*/
|
|
7703
|
+
enableRender?: boolean;
|
|
7704
|
+
/**
|
|
7705
|
+
* Status of the unit.
|
|
7706
|
+
*/
|
|
7707
|
+
status?: "idle" | "active" | "warning" | "error" | "finished";
|
|
7708
|
+
type?: "reduce";
|
|
7709
|
+
/**
|
|
7710
|
+
* corresponding map unit flowchart ID
|
|
7711
|
+
*/
|
|
7712
|
+
mapFlowchartId: string;
|
|
7713
|
+
/**
|
|
7714
|
+
* input information for reduce unit
|
|
7715
|
+
*/
|
|
7716
|
+
input: {
|
|
7717
|
+
/**
|
|
7718
|
+
* reduce operation, e.g. aggregate
|
|
7719
|
+
*/
|
|
7720
|
+
operation: string;
|
|
7721
|
+
/**
|
|
7722
|
+
* arguments which are passed to reduce operation function
|
|
7723
|
+
*/
|
|
7724
|
+
arguments: string[];
|
|
7725
|
+
}[];
|
|
7726
|
+
} | {
|
|
7727
|
+
/**
|
|
7728
|
+
* entity identity
|
|
7729
|
+
*/
|
|
7730
|
+
_id?: string;
|
|
7731
|
+
/**
|
|
7732
|
+
* entity slug
|
|
7733
|
+
*/
|
|
7734
|
+
slug?: string;
|
|
7735
|
+
systemName?: string;
|
|
7736
|
+
/**
|
|
7737
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
7738
|
+
*/
|
|
7739
|
+
schemaVersion?: string;
|
|
7740
|
+
/**
|
|
7741
|
+
* entity name
|
|
7742
|
+
*/
|
|
7743
|
+
name: string;
|
|
7744
|
+
/**
|
|
7745
|
+
* Identifies that entity is defaultable
|
|
7746
|
+
*/
|
|
7747
|
+
isDefault?: boolean;
|
|
7748
|
+
/**
|
|
7749
|
+
* names of the pre-processors for this calculation
|
|
7750
|
+
*/
|
|
7751
|
+
preProcessors: {
|
|
7752
|
+
/**
|
|
7753
|
+
* The name of this item. e.g. scf_accuracy
|
|
7754
|
+
*/
|
|
7755
|
+
name: string;
|
|
7756
|
+
[k: string]: unknown;
|
|
7757
|
+
}[];
|
|
7758
|
+
/**
|
|
7759
|
+
* names of the post-processors for this calculation
|
|
7760
|
+
*/
|
|
7761
|
+
postProcessors: {
|
|
7762
|
+
/**
|
|
7763
|
+
* The name of this item. e.g. scf_accuracy
|
|
7764
|
+
*/
|
|
7765
|
+
name: string;
|
|
7766
|
+
[k: string]: unknown;
|
|
7767
|
+
}[];
|
|
7768
|
+
/**
|
|
7769
|
+
* names of the monitors for this calculation
|
|
7770
|
+
*/
|
|
7771
|
+
monitors: {
|
|
7772
|
+
/**
|
|
7773
|
+
* The name of this item. e.g. scf_accuracy
|
|
7774
|
+
*/
|
|
7775
|
+
name: string;
|
|
7776
|
+
[k: string]: unknown;
|
|
7777
|
+
}[];
|
|
7778
|
+
/**
|
|
7779
|
+
* names of the results for this calculation
|
|
7780
|
+
*/
|
|
7781
|
+
results: {
|
|
7782
|
+
/**
|
|
7783
|
+
* The name of this item. e.g. scf_accuracy
|
|
7784
|
+
*/
|
|
7785
|
+
name: string;
|
|
7786
|
+
[k: string]: unknown;
|
|
7787
|
+
}[];
|
|
7788
|
+
/**
|
|
7789
|
+
* entity tags
|
|
7790
|
+
*/
|
|
7791
|
+
tags?: string[];
|
|
7792
|
+
statusTrack?: {
|
|
7793
|
+
trackedAt: number;
|
|
7794
|
+
status: string;
|
|
7795
|
+
repetition?: number;
|
|
7796
|
+
}[];
|
|
7797
|
+
isDraft?: boolean;
|
|
7798
|
+
/**
|
|
7799
|
+
* Whether this unit is the first one to be executed.
|
|
7800
|
+
*/
|
|
7801
|
+
head?: boolean;
|
|
7802
|
+
/**
|
|
7803
|
+
* Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
|
|
7804
|
+
*/
|
|
7805
|
+
flowchartId: string;
|
|
7806
|
+
/**
|
|
7807
|
+
* Next unit's flowchartId. If empty, the current unit is the last.
|
|
7808
|
+
*/
|
|
7809
|
+
next?: string;
|
|
7810
|
+
/**
|
|
7811
|
+
* Whether Rupy should attempt to use Jinja templating to add context variables into the unit
|
|
7812
|
+
*/
|
|
7813
|
+
enableRender?: boolean;
|
|
7814
|
+
/**
|
|
7815
|
+
* Status of the unit.
|
|
7816
|
+
*/
|
|
7817
|
+
status?: "idle" | "active" | "warning" | "error" | "finished";
|
|
7818
|
+
type?: "subworkflow";
|
|
7819
|
+
} | {
|
|
7820
|
+
/**
|
|
7821
|
+
* entity identity
|
|
7822
|
+
*/
|
|
7823
|
+
_id?: string;
|
|
7824
|
+
/**
|
|
7825
|
+
* entity slug
|
|
7826
|
+
*/
|
|
7827
|
+
slug?: string;
|
|
7828
|
+
systemName?: string;
|
|
7829
|
+
/**
|
|
7830
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
7831
|
+
*/
|
|
7832
|
+
schemaVersion?: string;
|
|
7833
|
+
/**
|
|
7834
|
+
* entity name
|
|
7835
|
+
*/
|
|
7836
|
+
name: string;
|
|
7837
|
+
/**
|
|
7838
|
+
* Identifies that entity is defaultable
|
|
7839
|
+
*/
|
|
7840
|
+
isDefault?: boolean;
|
|
7841
|
+
/**
|
|
7842
|
+
* names of the pre-processors for this calculation
|
|
7843
|
+
*/
|
|
7844
|
+
preProcessors: {
|
|
7845
|
+
/**
|
|
7846
|
+
* The name of this item. e.g. scf_accuracy
|
|
7847
|
+
*/
|
|
7848
|
+
name: string;
|
|
7849
|
+
[k: string]: unknown;
|
|
7850
|
+
}[];
|
|
7851
|
+
/**
|
|
7852
|
+
* names of the post-processors for this calculation
|
|
7853
|
+
*/
|
|
7854
|
+
postProcessors: {
|
|
7855
|
+
/**
|
|
7856
|
+
* The name of this item. e.g. scf_accuracy
|
|
7857
|
+
*/
|
|
7858
|
+
name: string;
|
|
7859
|
+
[k: string]: unknown;
|
|
7860
|
+
}[];
|
|
7861
|
+
/**
|
|
7862
|
+
* names of the monitors for this calculation
|
|
7863
|
+
*/
|
|
7864
|
+
monitors: {
|
|
7865
|
+
/**
|
|
7866
|
+
* The name of this item. e.g. scf_accuracy
|
|
7867
|
+
*/
|
|
7868
|
+
name: string;
|
|
7869
|
+
[k: string]: unknown;
|
|
7870
|
+
}[];
|
|
7871
|
+
/**
|
|
7872
|
+
* names of the results for this calculation
|
|
7873
|
+
*/
|
|
7874
|
+
results: {
|
|
7875
|
+
/**
|
|
7876
|
+
* The name of this item. e.g. scf_accuracy
|
|
7877
|
+
*/
|
|
7878
|
+
name: string;
|
|
7879
|
+
[k: string]: unknown;
|
|
7880
|
+
}[];
|
|
7881
|
+
/**
|
|
7882
|
+
* entity tags
|
|
7883
|
+
*/
|
|
7884
|
+
tags?: string[];
|
|
7885
|
+
statusTrack?: {
|
|
7886
|
+
trackedAt: number;
|
|
7887
|
+
status: string;
|
|
7888
|
+
repetition?: number;
|
|
7889
|
+
}[];
|
|
7890
|
+
isDraft?: boolean;
|
|
7891
|
+
/**
|
|
7892
|
+
* Whether this unit is the first one to be executed.
|
|
7893
|
+
*/
|
|
7894
|
+
head?: boolean;
|
|
7895
|
+
/**
|
|
7896
|
+
* Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
|
|
7897
|
+
*/
|
|
7898
|
+
flowchartId: string;
|
|
7899
|
+
/**
|
|
7900
|
+
* Next unit's flowchartId. If empty, the current unit is the last.
|
|
7901
|
+
*/
|
|
7902
|
+
next?: string;
|
|
7903
|
+
/**
|
|
7904
|
+
* Whether Rupy should attempt to use Jinja templating to add context variables into the unit
|
|
7905
|
+
*/
|
|
7906
|
+
enableRender?: boolean;
|
|
7907
|
+
/**
|
|
7908
|
+
* Status of the unit.
|
|
7909
|
+
*/
|
|
7910
|
+
status?: "idle" | "active" | "warning" | "error" | "finished";
|
|
7911
|
+
type?: "error";
|
|
7912
|
+
/**
|
|
7913
|
+
* JSON string with validation/hydration details: { error, json, schema }
|
|
7914
|
+
*/
|
|
7915
|
+
reason: string;
|
|
7916
|
+
})[];
|
|
7917
|
+
/**
|
|
7918
|
+
* information about the main application used for workflow categorization by application in standata.
|
|
7919
|
+
*/
|
|
7920
|
+
application?: {
|
|
7921
|
+
/**
|
|
7922
|
+
* name of the application
|
|
7923
|
+
*/
|
|
7924
|
+
name?: string;
|
|
7925
|
+
};
|
|
7926
|
+
/**
|
|
7927
|
+
* tags for the workflow
|
|
7928
|
+
*/
|
|
7929
|
+
tags?: string[];
|
|
7930
|
+
/**
|
|
7931
|
+
* entity description
|
|
7932
|
+
*/
|
|
7933
|
+
description?: string;
|
|
7934
|
+
descriptionObject?: {};
|
|
7935
|
+
};
|
|
7936
|
+
/**
|
|
7937
|
+
* Identity used to track jobs originated from command-line
|
|
7938
|
+
*/
|
|
7939
|
+
rmsId?: string;
|
|
7940
|
+
/**
|
|
7941
|
+
* job status
|
|
7942
|
+
*/
|
|
7943
|
+
status: "pre-submission" | "queued" | "submitted" | "active" | "finished" | "terminate-queued" | "terminated" | "error" | "deleted" | "timeout";
|
|
7944
|
+
/**
|
|
7945
|
+
* Approximate start time of the job. e.g. within 10 min
|
|
7946
|
+
*/
|
|
7947
|
+
startTime?: string;
|
|
7948
|
+
/**
|
|
7949
|
+
* The path to the working directory of this job, when the job originates from command-line
|
|
7950
|
+
*/
|
|
7951
|
+
workDir?: string;
|
|
7952
|
+
_material?: {
|
|
7953
|
+
/**
|
|
7954
|
+
* entity identity
|
|
7955
|
+
*/
|
|
7956
|
+
_id: string;
|
|
7957
|
+
/**
|
|
7958
|
+
* entity class
|
|
7959
|
+
*/
|
|
7960
|
+
cls?: string;
|
|
7961
|
+
/**
|
|
7962
|
+
* entity slug
|
|
7963
|
+
*/
|
|
7964
|
+
slug?: string;
|
|
7965
|
+
};
|
|
7966
|
+
/**
|
|
7967
|
+
* Subset of the full information about the materials used inside a multi-material job.
|
|
7968
|
+
*/
|
|
7969
|
+
_materials?: {
|
|
7970
|
+
/**
|
|
7971
|
+
* entity identity
|
|
7972
|
+
*/
|
|
7973
|
+
_id: string;
|
|
7974
|
+
/**
|
|
7975
|
+
* entity class
|
|
7976
|
+
*/
|
|
7977
|
+
cls?: string;
|
|
7978
|
+
/**
|
|
7979
|
+
* entity slug
|
|
7980
|
+
*/
|
|
7981
|
+
slug?: string;
|
|
7982
|
+
}[];
|
|
7983
|
+
_materialsSet?: {
|
|
7984
|
+
/**
|
|
7985
|
+
* entity identity
|
|
7986
|
+
*/
|
|
7987
|
+
_id: string;
|
|
7988
|
+
/**
|
|
7989
|
+
* entity class
|
|
7990
|
+
*/
|
|
7991
|
+
cls?: string;
|
|
7992
|
+
/**
|
|
7993
|
+
* entity slug
|
|
7994
|
+
*/
|
|
7995
|
+
slug?: string;
|
|
7996
|
+
};
|
|
7997
|
+
parent?: {
|
|
7998
|
+
/**
|
|
7999
|
+
* entity identity
|
|
8000
|
+
*/
|
|
8001
|
+
_id: string;
|
|
8002
|
+
/**
|
|
8003
|
+
* entity class
|
|
8004
|
+
*/
|
|
8005
|
+
cls?: string;
|
|
8006
|
+
/**
|
|
8007
|
+
* entity slug
|
|
8008
|
+
*/
|
|
8009
|
+
slug?: string;
|
|
8010
|
+
};
|
|
8011
|
+
/**
|
|
8012
|
+
* Context variables that the job will have access to at runtime
|
|
8013
|
+
*/
|
|
8014
|
+
runtimeContext?: {};
|
|
8015
|
+
/**
|
|
8016
|
+
* history of the workflow scope on each update
|
|
8017
|
+
*/
|
|
8018
|
+
scopeTrack?: {
|
|
8019
|
+
repetition?: number;
|
|
8020
|
+
scope?: {
|
|
8021
|
+
global: {
|
|
8022
|
+
[k: string]: unknown;
|
|
8023
|
+
};
|
|
8024
|
+
local: {
|
|
8025
|
+
[k: string]: unknown;
|
|
8026
|
+
};
|
|
8027
|
+
};
|
|
8028
|
+
}[];
|
|
8029
|
+
dataset?: {
|
|
8030
|
+
datasetFilepath?: string;
|
|
8031
|
+
datasetBasename?: string;
|
|
8032
|
+
objectStorageContainerData?: {
|
|
8033
|
+
CONTAINER?: string;
|
|
8034
|
+
NAME?: string;
|
|
8035
|
+
PROVIDER?: string;
|
|
8036
|
+
REGION?: string;
|
|
8037
|
+
SIZE?: string;
|
|
8038
|
+
TIMESTAMP?: string;
|
|
8039
|
+
};
|
|
8040
|
+
};
|
|
8041
|
+
purged?: boolean;
|
|
8042
|
+
purgedAt?: number;
|
|
8043
|
+
/**
|
|
8044
|
+
* Compute schema
|
|
8045
|
+
*/
|
|
8046
|
+
compute: {
|
|
8047
|
+
/**
|
|
8048
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
8049
|
+
*/
|
|
8050
|
+
queue: QueueNameEnum;
|
|
8051
|
+
/**
|
|
8052
|
+
* number of nodes used for the job inside the RMS.
|
|
8053
|
+
*/
|
|
8054
|
+
nodes: number;
|
|
8055
|
+
/**
|
|
8056
|
+
* number of CPUs used for the job inside the RMS.
|
|
8057
|
+
*/
|
|
8058
|
+
ppn: number;
|
|
8059
|
+
/**
|
|
8060
|
+
* Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'
|
|
8061
|
+
*/
|
|
8062
|
+
timeLimit: string;
|
|
8063
|
+
/**
|
|
8064
|
+
* Convention to use when reasoning about time limits
|
|
8065
|
+
*/
|
|
8066
|
+
timeLimitType?: "per single attempt" | "compound";
|
|
8067
|
+
/**
|
|
8068
|
+
* Job is allowed to restart on termination.
|
|
8069
|
+
*/
|
|
8070
|
+
isRestartable?: boolean;
|
|
8071
|
+
/**
|
|
8072
|
+
* Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.
|
|
8073
|
+
*/
|
|
8074
|
+
notify?: string;
|
|
8075
|
+
/**
|
|
8076
|
+
* Email address to notify about job execution.
|
|
8077
|
+
*/
|
|
8078
|
+
email?: string;
|
|
8079
|
+
/**
|
|
8080
|
+
* Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.
|
|
8081
|
+
*/
|
|
8082
|
+
maxCPU?: number;
|
|
8083
|
+
/**
|
|
8084
|
+
* Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere
|
|
8085
|
+
*/
|
|
8086
|
+
arguments?: {
|
|
8087
|
+
/**
|
|
8088
|
+
* Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.
|
|
8089
|
+
*/
|
|
8090
|
+
nimage?: number;
|
|
8091
|
+
/**
|
|
8092
|
+
* Each image can be subpartitioned into `pools`, each taking care of a group of k-points.
|
|
8093
|
+
*/
|
|
8094
|
+
npools?: number;
|
|
8095
|
+
/**
|
|
8096
|
+
* Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).
|
|
8097
|
+
*/
|
|
8098
|
+
nband?: number;
|
|
8099
|
+
/**
|
|
8100
|
+
* In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.
|
|
8101
|
+
*/
|
|
8102
|
+
ntg?: number;
|
|
8103
|
+
/**
|
|
8104
|
+
* A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.
|
|
8105
|
+
*/
|
|
8106
|
+
ndiag?: number;
|
|
8107
|
+
};
|
|
8108
|
+
/**
|
|
8109
|
+
* Cluster where the job is executed. Optional on create. Required on job submission.
|
|
8110
|
+
*/
|
|
8111
|
+
cluster?: {
|
|
8112
|
+
/**
|
|
8113
|
+
* FQDN of the cluster. e.g. master-1-staging.exabyte.io
|
|
8114
|
+
*/
|
|
8115
|
+
fqdn?: string;
|
|
8116
|
+
/**
|
|
8117
|
+
* Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io
|
|
8118
|
+
*/
|
|
8119
|
+
jid?: string;
|
|
8120
|
+
};
|
|
8121
|
+
/**
|
|
8122
|
+
* Computation error. Optional. Appears only if something happens on jobs execution.
|
|
8123
|
+
*/
|
|
8124
|
+
errors?: {
|
|
8125
|
+
/**
|
|
8126
|
+
* Domain of the error appearance (internal).
|
|
8127
|
+
*/
|
|
8128
|
+
domain?: "rupy" | "alfred" | "celim" | "webapp";
|
|
8129
|
+
/**
|
|
8130
|
+
* Should be a short, unique, machine-readable error code string. e.g. FileNotFound
|
|
8131
|
+
*/
|
|
8132
|
+
reason?: string;
|
|
8133
|
+
/**
|
|
8134
|
+
* Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'
|
|
8135
|
+
*/
|
|
8136
|
+
message?: string;
|
|
8137
|
+
/**
|
|
8138
|
+
* Full machine-readable error traceback. e.g. FileNotFound
|
|
8139
|
+
*/
|
|
8140
|
+
traceback?: string;
|
|
8141
|
+
}[];
|
|
8142
|
+
/**
|
|
8143
|
+
* A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix
|
|
8144
|
+
*/
|
|
8145
|
+
excludeFilesPattern?: string;
|
|
8146
|
+
};
|
|
8147
|
+
statusTrack?: {
|
|
8148
|
+
trackedAt: number;
|
|
8149
|
+
status: string;
|
|
8150
|
+
repetition?: number;
|
|
8151
|
+
}[];
|
|
8152
|
+
}
|
|
8153
|
+
/** Schema dist/js/schema/job/compute.json */
|
|
8154
|
+
/**
|
|
8155
|
+
* Compute schema
|
|
8156
|
+
*/
|
|
8157
|
+
export interface ComputeArgumentsSchema {
|
|
8158
|
+
/**
|
|
8159
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
8160
|
+
*/
|
|
8161
|
+
queue: QueueNameEnum;
|
|
8162
|
+
/**
|
|
8163
|
+
* number of nodes used for the job inside the RMS.
|
|
8164
|
+
*/
|
|
8165
|
+
nodes: number;
|
|
8166
|
+
/**
|
|
8167
|
+
* number of CPUs used for the job inside the RMS.
|
|
8168
|
+
*/
|
|
8169
|
+
ppn: number;
|
|
8170
|
+
/**
|
|
8171
|
+
* Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'
|
|
8172
|
+
*/
|
|
8173
|
+
timeLimit: string;
|
|
8174
|
+
/**
|
|
8175
|
+
* Convention to use when reasoning about time limits
|
|
8176
|
+
*/
|
|
8177
|
+
timeLimitType?: "per single attempt" | "compound";
|
|
8178
|
+
/**
|
|
8179
|
+
* Job is allowed to restart on termination.
|
|
8180
|
+
*/
|
|
8181
|
+
isRestartable?: boolean;
|
|
8182
|
+
/**
|
|
8183
|
+
* Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.
|
|
8184
|
+
*/
|
|
8185
|
+
notify?: string;
|
|
8186
|
+
/**
|
|
8187
|
+
* Email address to notify about job execution.
|
|
8188
|
+
*/
|
|
8189
|
+
email?: string;
|
|
8190
|
+
/**
|
|
8191
|
+
* Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.
|
|
8192
|
+
*/
|
|
8193
|
+
maxCPU?: number;
|
|
8194
|
+
/**
|
|
8195
|
+
* Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere
|
|
8196
|
+
*/
|
|
8197
|
+
arguments?: {
|
|
8198
|
+
/**
|
|
8199
|
+
* Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.
|
|
8200
|
+
*/
|
|
8201
|
+
nimage?: number;
|
|
8202
|
+
/**
|
|
8203
|
+
* Each image can be subpartitioned into `pools`, each taking care of a group of k-points.
|
|
8204
|
+
*/
|
|
8205
|
+
npools?: number;
|
|
8206
|
+
/**
|
|
8207
|
+
* Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).
|
|
8208
|
+
*/
|
|
8209
|
+
nband?: number;
|
|
8210
|
+
/**
|
|
8211
|
+
* In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.
|
|
8212
|
+
*/
|
|
8213
|
+
ntg?: number;
|
|
8214
|
+
/**
|
|
8215
|
+
* A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.
|
|
8216
|
+
*/
|
|
8217
|
+
ndiag?: number;
|
|
8218
|
+
};
|
|
8219
|
+
/**
|
|
8220
|
+
* Cluster where the job is executed. Optional on create. Required on job submission.
|
|
8221
|
+
*/
|
|
8222
|
+
cluster?: {
|
|
8223
|
+
/**
|
|
8224
|
+
* FQDN of the cluster. e.g. master-1-staging.exabyte.io
|
|
8225
|
+
*/
|
|
8226
|
+
fqdn?: string;
|
|
8227
|
+
/**
|
|
8228
|
+
* Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io
|
|
8229
|
+
*/
|
|
8230
|
+
jid?: string;
|
|
8231
|
+
};
|
|
8232
|
+
/**
|
|
8233
|
+
* Computation error. Optional. Appears only if something happens on jobs execution.
|
|
8234
|
+
*/
|
|
8235
|
+
errors?: {
|
|
8236
|
+
/**
|
|
8237
|
+
* Domain of the error appearance (internal).
|
|
8238
|
+
*/
|
|
8239
|
+
domain?: "rupy" | "alfred" | "celim" | "webapp";
|
|
8240
|
+
/**
|
|
8241
|
+
* Should be a short, unique, machine-readable error code string. e.g. FileNotFound
|
|
8242
|
+
*/
|
|
8243
|
+
reason?: string;
|
|
8244
|
+
/**
|
|
8245
|
+
* Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'
|
|
8246
|
+
*/
|
|
8247
|
+
message?: string;
|
|
8248
|
+
/**
|
|
8249
|
+
* Full machine-readable error traceback. e.g. FileNotFound
|
|
8250
|
+
*/
|
|
8251
|
+
traceback?: string;
|
|
8252
|
+
}[];
|
|
8253
|
+
/**
|
|
8254
|
+
* A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix
|
|
8255
|
+
*/
|
|
8256
|
+
excludeFilesPattern?: string;
|
|
8257
|
+
}
|
|
8258
|
+
/** Schema dist/js/schema/job/compute_property.json */
|
|
8259
|
+
export interface ComputePropertySchema {
|
|
5568
8260
|
/**
|
|
5569
8261
|
* Compute schema
|
|
5570
8262
|
*/
|
|
5571
8263
|
compute: {
|
|
5572
8264
|
/**
|
|
5573
|
-
* Name of the submission
|
|
8265
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
5574
8266
|
*/
|
|
5575
|
-
queue:
|
|
8267
|
+
queue: QueueNameEnum;
|
|
5576
8268
|
/**
|
|
5577
8269
|
* number of nodes used for the job inside the RMS.
|
|
5578
8270
|
*/
|
|
@@ -5670,223 +8362,46 @@ export interface JobBaseSchema {
|
|
|
5670
8362
|
excludeFilesPattern?: string;
|
|
5671
8363
|
};
|
|
5672
8364
|
}
|
|
5673
|
-
/** Schema dist/js/schema/job/
|
|
5674
|
-
|
|
5675
|
-
|
|
5676
|
-
|
|
5677
|
-
|
|
5678
|
-
|
|
5679
|
-
|
|
5680
|
-
|
|
5681
|
-
|
|
5682
|
-
|
|
5683
|
-
|
|
5684
|
-
|
|
5685
|
-
|
|
5686
|
-
|
|
5687
|
-
|
|
5688
|
-
*/
|
|
5689
|
-
ppn: number;
|
|
5690
|
-
/**
|
|
5691
|
-
* Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'
|
|
5692
|
-
*/
|
|
5693
|
-
timeLimit: string;
|
|
5694
|
-
/**
|
|
5695
|
-
* Convention to use when reasoning about time limits
|
|
5696
|
-
*/
|
|
5697
|
-
timeLimitType?: "per single attempt" | "compound";
|
|
5698
|
-
/**
|
|
5699
|
-
* Job is allowed to restart on termination.
|
|
5700
|
-
*/
|
|
5701
|
-
isRestartable?: boolean;
|
|
5702
|
-
/**
|
|
5703
|
-
* Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.
|
|
5704
|
-
*/
|
|
5705
|
-
notify?: string;
|
|
5706
|
-
/**
|
|
5707
|
-
* Email address to notify about job execution.
|
|
5708
|
-
*/
|
|
5709
|
-
email?: string;
|
|
5710
|
-
/**
|
|
5711
|
-
* Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.
|
|
5712
|
-
*/
|
|
5713
|
-
maxCPU?: number;
|
|
8365
|
+
/** Schema dist/js/schema/job/dataset.json */
|
|
8366
|
+
export interface JobDatasetSchema {
|
|
8367
|
+
datasetFilepath?: string;
|
|
8368
|
+
datasetBasename?: string;
|
|
8369
|
+
objectStorageContainerData?: {
|
|
8370
|
+
CONTAINER?: string;
|
|
8371
|
+
NAME?: string;
|
|
8372
|
+
PROVIDER?: string;
|
|
8373
|
+
REGION?: string;
|
|
8374
|
+
SIZE?: string;
|
|
8375
|
+
TIMESTAMP?: string;
|
|
8376
|
+
};
|
|
8377
|
+
}
|
|
8378
|
+
/** Schema dist/js/schema/job.json */
|
|
8379
|
+
export interface JobSchema {
|
|
5714
8380
|
/**
|
|
5715
|
-
*
|
|
8381
|
+
* entity identity
|
|
5716
8382
|
*/
|
|
5717
|
-
|
|
5718
|
-
/**
|
|
5719
|
-
* Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.
|
|
5720
|
-
*/
|
|
5721
|
-
nimage?: number;
|
|
5722
|
-
/**
|
|
5723
|
-
* Each image can be subpartitioned into `pools`, each taking care of a group of k-points.
|
|
5724
|
-
*/
|
|
5725
|
-
npools?: number;
|
|
5726
|
-
/**
|
|
5727
|
-
* Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).
|
|
5728
|
-
*/
|
|
5729
|
-
nband?: number;
|
|
5730
|
-
/**
|
|
5731
|
-
* In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.
|
|
5732
|
-
*/
|
|
5733
|
-
ntg?: number;
|
|
5734
|
-
/**
|
|
5735
|
-
* A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.
|
|
5736
|
-
*/
|
|
5737
|
-
ndiag?: number;
|
|
5738
|
-
};
|
|
8383
|
+
_id?: string;
|
|
5739
8384
|
/**
|
|
5740
|
-
*
|
|
8385
|
+
* entity slug
|
|
5741
8386
|
*/
|
|
5742
|
-
|
|
5743
|
-
|
|
5744
|
-
* FQDN of the cluster. e.g. master-1-staging.exabyte.io
|
|
5745
|
-
*/
|
|
5746
|
-
fqdn?: string;
|
|
5747
|
-
/**
|
|
5748
|
-
* Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io
|
|
5749
|
-
*/
|
|
5750
|
-
jid?: string;
|
|
5751
|
-
};
|
|
8387
|
+
slug?: string;
|
|
8388
|
+
systemName?: string;
|
|
5752
8389
|
/**
|
|
5753
|
-
*
|
|
8390
|
+
* entity's schema version. Used to distinct between different schemas.
|
|
5754
8391
|
*/
|
|
5755
|
-
|
|
5756
|
-
/**
|
|
5757
|
-
* Domain of the error appearance (internal).
|
|
5758
|
-
*/
|
|
5759
|
-
domain?: "rupy" | "alfred" | "celim" | "webapp";
|
|
5760
|
-
/**
|
|
5761
|
-
* Should be a short, unique, machine-readable error code string. e.g. FileNotFound
|
|
5762
|
-
*/
|
|
5763
|
-
reason?: string;
|
|
5764
|
-
/**
|
|
5765
|
-
* Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'
|
|
5766
|
-
*/
|
|
5767
|
-
message?: string;
|
|
5768
|
-
/**
|
|
5769
|
-
* Full machine-readable error traceback. e.g. FileNotFound
|
|
5770
|
-
*/
|
|
5771
|
-
traceback?: string;
|
|
5772
|
-
}[];
|
|
8392
|
+
schemaVersion?: string;
|
|
5773
8393
|
/**
|
|
5774
|
-
*
|
|
8394
|
+
* entity name
|
|
5775
8395
|
*/
|
|
5776
|
-
|
|
5777
|
-
}
|
|
5778
|
-
/** Schema dist/js/schema/job/compute_property.json */
|
|
5779
|
-
export interface ComputePropertySchema {
|
|
8396
|
+
name: string;
|
|
5780
8397
|
/**
|
|
5781
|
-
*
|
|
8398
|
+
* Identifies that entity is defaultable
|
|
5782
8399
|
*/
|
|
5783
|
-
|
|
5784
|
-
|
|
5785
|
-
* Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.
|
|
5786
|
-
*/
|
|
5787
|
-
queue: "D" | "OR" | "OF" | "OFplus" | "SR" | "SF" | "SFplus" | "OR4" | "OR8" | "OR16" | "SR4" | "SR8" | "SR16" | "GOF" | "G4OF" | "G8OF" | "GSF" | "G4SF" | "G8SF";
|
|
5788
|
-
/**
|
|
5789
|
-
* number of nodes used for the job inside the RMS.
|
|
5790
|
-
*/
|
|
5791
|
-
nodes: number;
|
|
5792
|
-
/**
|
|
5793
|
-
* number of CPUs used for the job inside the RMS.
|
|
5794
|
-
*/
|
|
5795
|
-
ppn: number;
|
|
5796
|
-
/**
|
|
5797
|
-
* Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'
|
|
5798
|
-
*/
|
|
5799
|
-
timeLimit: string;
|
|
5800
|
-
/**
|
|
5801
|
-
* Convention to use when reasoning about time limits
|
|
5802
|
-
*/
|
|
5803
|
-
timeLimitType?: "per single attempt" | "compound";
|
|
5804
|
-
/**
|
|
5805
|
-
* Job is allowed to restart on termination.
|
|
5806
|
-
*/
|
|
5807
|
-
isRestartable?: boolean;
|
|
5808
|
-
/**
|
|
5809
|
-
* Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.
|
|
5810
|
-
*/
|
|
5811
|
-
notify?: string;
|
|
5812
|
-
/**
|
|
5813
|
-
* Email address to notify about job execution.
|
|
5814
|
-
*/
|
|
5815
|
-
email?: string;
|
|
5816
|
-
/**
|
|
5817
|
-
* Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.
|
|
5818
|
-
*/
|
|
5819
|
-
maxCPU?: number;
|
|
5820
|
-
/**
|
|
5821
|
-
* Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere
|
|
5822
|
-
*/
|
|
5823
|
-
arguments?: {
|
|
5824
|
-
/**
|
|
5825
|
-
* Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.
|
|
5826
|
-
*/
|
|
5827
|
-
nimage?: number;
|
|
5828
|
-
/**
|
|
5829
|
-
* Each image can be subpartitioned into `pools`, each taking care of a group of k-points.
|
|
5830
|
-
*/
|
|
5831
|
-
npools?: number;
|
|
5832
|
-
/**
|
|
5833
|
-
* Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).
|
|
5834
|
-
*/
|
|
5835
|
-
nband?: number;
|
|
5836
|
-
/**
|
|
5837
|
-
* In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.
|
|
5838
|
-
*/
|
|
5839
|
-
ntg?: number;
|
|
5840
|
-
/**
|
|
5841
|
-
* A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.
|
|
5842
|
-
*/
|
|
5843
|
-
ndiag?: number;
|
|
5844
|
-
};
|
|
5845
|
-
/**
|
|
5846
|
-
* Cluster where the job is executed. Optional on create. Required on job submission.
|
|
5847
|
-
*/
|
|
5848
|
-
cluster?: {
|
|
5849
|
-
/**
|
|
5850
|
-
* FQDN of the cluster. e.g. master-1-staging.exabyte.io
|
|
5851
|
-
*/
|
|
5852
|
-
fqdn?: string;
|
|
5853
|
-
/**
|
|
5854
|
-
* Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io
|
|
5855
|
-
*/
|
|
5856
|
-
jid?: string;
|
|
5857
|
-
};
|
|
5858
|
-
/**
|
|
5859
|
-
* Computation error. Optional. Appears only if something happens on jobs execution.
|
|
5860
|
-
*/
|
|
5861
|
-
errors?: {
|
|
5862
|
-
/**
|
|
5863
|
-
* Domain of the error appearance (internal).
|
|
5864
|
-
*/
|
|
5865
|
-
domain?: "rupy" | "alfred" | "celim" | "webapp";
|
|
5866
|
-
/**
|
|
5867
|
-
* Should be a short, unique, machine-readable error code string. e.g. FileNotFound
|
|
5868
|
-
*/
|
|
5869
|
-
reason?: string;
|
|
5870
|
-
/**
|
|
5871
|
-
* Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'
|
|
5872
|
-
*/
|
|
5873
|
-
message?: string;
|
|
5874
|
-
/**
|
|
5875
|
-
* Full machine-readable error traceback. e.g. FileNotFound
|
|
5876
|
-
*/
|
|
5877
|
-
traceback?: string;
|
|
5878
|
-
}[];
|
|
5879
|
-
/**
|
|
5880
|
-
* A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix
|
|
5881
|
-
*/
|
|
5882
|
-
excludeFilesPattern?: string;
|
|
5883
|
-
};
|
|
5884
|
-
}
|
|
5885
|
-
/** Schema dist/js/schema/job.json */
|
|
5886
|
-
export interface JobSchema {
|
|
8400
|
+
isDefault?: boolean;
|
|
8401
|
+
metadata?: {};
|
|
5887
8402
|
workflow: {
|
|
5888
8403
|
/**
|
|
5889
|
-
* Array of workflows with the same schema as the current one.
|
|
8404
|
+
* Array of workflows with the same schema as the current one. NOTE: items are not validated against the workflow schema itself (known limitation - see server/utils.ts's parseIncludeReferenceStatements for why, and consider fixing).
|
|
5890
8405
|
*/
|
|
5891
8406
|
workflows: {}[];
|
|
5892
8407
|
/**
|
|
@@ -5894,9 +8409,9 @@ export interface JobSchema {
|
|
|
5894
8409
|
*/
|
|
5895
8410
|
compute?: {
|
|
5896
8411
|
/**
|
|
5897
|
-
* Name of the submission
|
|
8412
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
5898
8413
|
*/
|
|
5899
|
-
queue:
|
|
8414
|
+
queue: QueueNameEnum;
|
|
5900
8415
|
/**
|
|
5901
8416
|
* number of nodes used for the job inside the RMS.
|
|
5902
8417
|
*/
|
|
@@ -6053,9 +8568,9 @@ export interface JobSchema {
|
|
|
6053
8568
|
*/
|
|
6054
8569
|
compute?: {
|
|
6055
8570
|
/**
|
|
6056
|
-
* Name of the submission
|
|
8571
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
6057
8572
|
*/
|
|
6058
|
-
queue:
|
|
8573
|
+
queue: QueueNameEnum;
|
|
6059
8574
|
/**
|
|
6060
8575
|
* number of nodes used for the job inside the RMS.
|
|
6061
8576
|
*/
|
|
@@ -8331,7 +10846,7 @@ export interface JobSchema {
|
|
|
8331
10846
|
* The path to the working directory of this job, when the job originates from command-line
|
|
8332
10847
|
*/
|
|
8333
10848
|
workDir?: string;
|
|
8334
|
-
|
|
10849
|
+
_material?: {
|
|
8335
10850
|
/**
|
|
8336
10851
|
* entity identity
|
|
8337
10852
|
*/
|
|
@@ -8345,7 +10860,24 @@ export interface JobSchema {
|
|
|
8345
10860
|
*/
|
|
8346
10861
|
slug?: string;
|
|
8347
10862
|
};
|
|
8348
|
-
|
|
10863
|
+
/**
|
|
10864
|
+
* Subset of the full information about the materials used inside a multi-material job.
|
|
10865
|
+
*/
|
|
10866
|
+
_materials?: {
|
|
10867
|
+
/**
|
|
10868
|
+
* entity identity
|
|
10869
|
+
*/
|
|
10870
|
+
_id: string;
|
|
10871
|
+
/**
|
|
10872
|
+
* entity class
|
|
10873
|
+
*/
|
|
10874
|
+
cls?: string;
|
|
10875
|
+
/**
|
|
10876
|
+
* entity slug
|
|
10877
|
+
*/
|
|
10878
|
+
slug?: string;
|
|
10879
|
+
}[];
|
|
10880
|
+
_materialsSet?: {
|
|
8349
10881
|
/**
|
|
8350
10882
|
* entity identity
|
|
8351
10883
|
*/
|
|
@@ -8391,36 +10923,28 @@ export interface JobSchema {
|
|
|
8391
10923
|
};
|
|
8392
10924
|
};
|
|
8393
10925
|
}[];
|
|
8394
|
-
|
|
8395
|
-
|
|
8396
|
-
|
|
8397
|
-
|
|
8398
|
-
|
|
8399
|
-
|
|
8400
|
-
|
|
8401
|
-
|
|
8402
|
-
|
|
8403
|
-
|
|
8404
|
-
|
|
8405
|
-
|
|
8406
|
-
|
|
8407
|
-
|
|
8408
|
-
* entity name
|
|
8409
|
-
*/
|
|
8410
|
-
name: string;
|
|
8411
|
-
/**
|
|
8412
|
-
* Identifies that entity is defaultable
|
|
8413
|
-
*/
|
|
8414
|
-
isDefault?: boolean;
|
|
8415
|
-
metadata?: {};
|
|
10926
|
+
dataset?: {
|
|
10927
|
+
datasetFilepath?: string;
|
|
10928
|
+
datasetBasename?: string;
|
|
10929
|
+
objectStorageContainerData?: {
|
|
10930
|
+
CONTAINER?: string;
|
|
10931
|
+
NAME?: string;
|
|
10932
|
+
PROVIDER?: string;
|
|
10933
|
+
REGION?: string;
|
|
10934
|
+
SIZE?: string;
|
|
10935
|
+
TIMESTAMP?: string;
|
|
10936
|
+
};
|
|
10937
|
+
};
|
|
10938
|
+
purged?: boolean;
|
|
10939
|
+
purgedAt?: number;
|
|
8416
10940
|
/**
|
|
8417
10941
|
* Compute schema
|
|
8418
10942
|
*/
|
|
8419
10943
|
compute: {
|
|
8420
10944
|
/**
|
|
8421
|
-
* Name of the submission
|
|
10945
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
8422
10946
|
*/
|
|
8423
|
-
queue:
|
|
10947
|
+
queue: QueueNameEnum;
|
|
8424
10948
|
/**
|
|
8425
10949
|
* number of nodes used for the job inside the RMS.
|
|
8426
10950
|
*/
|
|
@@ -8517,6 +11041,25 @@ export interface JobSchema {
|
|
|
8517
11041
|
*/
|
|
8518
11042
|
excludeFilesPattern?: string;
|
|
8519
11043
|
};
|
|
11044
|
+
statusTrack?: {
|
|
11045
|
+
trackedAt: number;
|
|
11046
|
+
status: string;
|
|
11047
|
+
repetition?: number;
|
|
11048
|
+
}[];
|
|
11049
|
+
_project: {
|
|
11050
|
+
/**
|
|
11051
|
+
* entity identity
|
|
11052
|
+
*/
|
|
11053
|
+
_id: string;
|
|
11054
|
+
/**
|
|
11055
|
+
* entity class
|
|
11056
|
+
*/
|
|
11057
|
+
cls?: string;
|
|
11058
|
+
/**
|
|
11059
|
+
* entity slug
|
|
11060
|
+
*/
|
|
11061
|
+
slug?: string;
|
|
11062
|
+
};
|
|
8520
11063
|
}
|
|
8521
11064
|
/** Schema dist/js/schema/material/consistency_check.json */
|
|
8522
11065
|
/**
|
|
@@ -54972,7 +57515,7 @@ export interface WorkflowPropertySchema {
|
|
|
54972
57515
|
*/
|
|
54973
57516
|
name: "workflow:pyml_predict";
|
|
54974
57517
|
/**
|
|
54975
|
-
* Array of workflows with the same schema as the current one.
|
|
57518
|
+
* Array of workflows with the same schema as the current one. NOTE: items are not validated against the workflow schema itself (known limitation - see server/utils.ts's parseIncludeReferenceStatements for why, and consider fixing).
|
|
54976
57519
|
*/
|
|
54977
57520
|
workflows: {}[];
|
|
54978
57521
|
/**
|
|
@@ -54980,9 +57523,9 @@ export interface WorkflowPropertySchema {
|
|
|
54980
57523
|
*/
|
|
54981
57524
|
compute?: {
|
|
54982
57525
|
/**
|
|
54983
|
-
* Name of the submission
|
|
57526
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
54984
57527
|
*/
|
|
54985
|
-
queue:
|
|
57528
|
+
queue: QueueNameEnum;
|
|
54986
57529
|
/**
|
|
54987
57530
|
* number of nodes used for the job inside the RMS.
|
|
54988
57531
|
*/
|
|
@@ -55135,9 +57678,9 @@ export interface WorkflowPropertySchema {
|
|
|
55135
57678
|
*/
|
|
55136
57679
|
compute?: {
|
|
55137
57680
|
/**
|
|
55138
|
-
* Name of the submission
|
|
57681
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
55139
57682
|
*/
|
|
55140
|
-
queue:
|
|
57683
|
+
queue: QueueNameEnum;
|
|
55141
57684
|
/**
|
|
55142
57685
|
* number of nodes used for the job inside the RMS.
|
|
55143
57686
|
*/
|
|
@@ -58874,7 +61417,7 @@ export interface PropertyHolderSchema {
|
|
|
58874
61417
|
*/
|
|
58875
61418
|
name: "workflow:pyml_predict";
|
|
58876
61419
|
/**
|
|
58877
|
-
* Array of workflows with the same schema as the current one.
|
|
61420
|
+
* Array of workflows with the same schema as the current one. NOTE: items are not validated against the workflow schema itself (known limitation - see server/utils.ts's parseIncludeReferenceStatements for why, and consider fixing).
|
|
58878
61421
|
*/
|
|
58879
61422
|
workflows: {}[];
|
|
58880
61423
|
/**
|
|
@@ -58882,9 +61425,9 @@ export interface PropertyHolderSchema {
|
|
|
58882
61425
|
*/
|
|
58883
61426
|
compute?: {
|
|
58884
61427
|
/**
|
|
58885
|
-
* Name of the submission
|
|
61428
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
58886
61429
|
*/
|
|
58887
|
-
queue:
|
|
61430
|
+
queue: QueueNameEnum;
|
|
58888
61431
|
/**
|
|
58889
61432
|
* number of nodes used for the job inside the RMS.
|
|
58890
61433
|
*/
|
|
@@ -59037,9 +61580,9 @@ export interface PropertyHolderSchema {
|
|
|
59037
61580
|
*/
|
|
59038
61581
|
compute?: {
|
|
59039
61582
|
/**
|
|
59040
|
-
* Name of the submission
|
|
61583
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
59041
61584
|
*/
|
|
59042
|
-
queue:
|
|
61585
|
+
queue: QueueNameEnum;
|
|
59043
61586
|
/**
|
|
59044
61587
|
* number of nodes used for the job inside the RMS.
|
|
59045
61588
|
*/
|
|
@@ -64862,6 +67405,23 @@ export interface HasConsistencyCheckSchema {
|
|
|
64862
67405
|
message: string;
|
|
64863
67406
|
}[];
|
|
64864
67407
|
}
|
|
67408
|
+
/** Schema dist/js/schema/system/has_project.json */
|
|
67409
|
+
export interface HasProjectSchema {
|
|
67410
|
+
_project: {
|
|
67411
|
+
/**
|
|
67412
|
+
* entity identity
|
|
67413
|
+
*/
|
|
67414
|
+
_id: string;
|
|
67415
|
+
/**
|
|
67416
|
+
* entity class
|
|
67417
|
+
*/
|
|
67418
|
+
cls?: string;
|
|
67419
|
+
/**
|
|
67420
|
+
* entity slug
|
|
67421
|
+
*/
|
|
67422
|
+
slug?: string;
|
|
67423
|
+
};
|
|
67424
|
+
}
|
|
64865
67425
|
/** Schema dist/js/schema/system/hashed.json */
|
|
64866
67426
|
export interface HashedSchema {
|
|
64867
67427
|
/**
|
|
@@ -64930,42 +67490,6 @@ export interface IsMultiSchema {
|
|
|
64930
67490
|
export interface IsOutdatedSchema {
|
|
64931
67491
|
isOutdated?: boolean;
|
|
64932
67492
|
}
|
|
64933
|
-
/** Schema dist/js/schema/system/job_extended.json */
|
|
64934
|
-
export interface ExtendedJobSchema {
|
|
64935
|
-
mode?: string;
|
|
64936
|
-
isExternal?: boolean;
|
|
64937
|
-
_materials?: {
|
|
64938
|
-
/**
|
|
64939
|
-
* entity identity
|
|
64940
|
-
*/
|
|
64941
|
-
_id: string;
|
|
64942
|
-
/**
|
|
64943
|
-
* entity class
|
|
64944
|
-
*/
|
|
64945
|
-
cls?: string;
|
|
64946
|
-
/**
|
|
64947
|
-
* entity slug
|
|
64948
|
-
*/
|
|
64949
|
-
slug?: string;
|
|
64950
|
-
}[];
|
|
64951
|
-
_materialsSet?: {
|
|
64952
|
-
/**
|
|
64953
|
-
* entity identity
|
|
64954
|
-
*/
|
|
64955
|
-
_id: string;
|
|
64956
|
-
/**
|
|
64957
|
-
* entity class
|
|
64958
|
-
*/
|
|
64959
|
-
cls?: string;
|
|
64960
|
-
/**
|
|
64961
|
-
* entity slug
|
|
64962
|
-
*/
|
|
64963
|
-
slug?: string;
|
|
64964
|
-
};
|
|
64965
|
-
purged?: boolean;
|
|
64966
|
-
purgedAt?: number;
|
|
64967
|
-
dataset?: {};
|
|
64968
|
-
}
|
|
64969
67493
|
/** Schema dist/js/schema/system/message.json */
|
|
64970
67494
|
/**
|
|
64971
67495
|
* communication message between Rupy and web application.
|
|
@@ -65219,9 +67743,9 @@ export interface BaseWorkflowSchema {
|
|
|
65219
67743
|
*/
|
|
65220
67744
|
compute?: {
|
|
65221
67745
|
/**
|
|
65222
|
-
* Name of the submission
|
|
67746
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
65223
67747
|
*/
|
|
65224
|
-
queue:
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67748
|
+
queue: QueueNameEnum;
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65225
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|
/**
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65226
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|
* number of nodes used for the job inside the RMS.
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65227
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*/
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@@ -67495,9 +70019,9 @@ export interface BaseFlow {
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67495
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|
*/
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|
compute?: {
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67497
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|
/**
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67498
|
-
* Name of the submission
|
|
70022
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
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67499
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|
*/
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67500
|
-
queue:
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70024
|
+
queue: QueueNameEnum;
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67501
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|
/**
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67502
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|
* number of nodes used for the job inside the RMS.
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*/
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@@ -67628,9 +70152,9 @@ export interface SubworkflowMixinSchema {
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67628
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|
*/
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67629
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|
compute?: {
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|
67630
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|
/**
|
|
67631
|
-
* Name of the submission
|
|
70155
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
67632
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|
*/
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|
67633
|
-
queue:
|
|
70157
|
+
queue: QueueNameEnum;
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|
67634
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|
/**
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|
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|
* number of nodes used for the job inside the RMS.
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|
*/
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|
@@ -70997,9 +73521,9 @@ export interface SubworkflowSchema {
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70997
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|
*/
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|
compute?: {
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|
70999
73523
|
/**
|
|
71000
|
-
* Name of the submission
|
|
73524
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
71001
73525
|
*/
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|
71002
|
-
queue:
|
|
73526
|
+
queue: QueueNameEnum;
|
|
71003
73527
|
/**
|
|
71004
73528
|
* number of nodes used for the job inside the RMS.
|
|
71005
73529
|
*/
|
|
@@ -77807,7 +80331,7 @@ export type WorkflowUnitSchema = {
|
|
|
77807
80331
|
/** Schema dist/js/schema/workflow.json */
|
|
77808
80332
|
export interface WorkflowSchema {
|
|
77809
80333
|
/**
|
|
77810
|
-
* Array of workflows with the same schema as the current one.
|
|
80334
|
+
* Array of workflows with the same schema as the current one. NOTE: items are not validated against the workflow schema itself (known limitation - see server/utils.ts's parseIncludeReferenceStatements for why, and consider fixing).
|
|
77811
80335
|
*/
|
|
77812
80336
|
workflows: {}[];
|
|
77813
80337
|
/**
|
|
@@ -77815,9 +80339,9 @@ export interface WorkflowSchema {
|
|
|
77815
80339
|
*/
|
|
77816
80340
|
compute?: {
|
|
77817
80341
|
/**
|
|
77818
|
-
* Name of the submission
|
|
80342
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
77819
80343
|
*/
|
|
77820
|
-
queue:
|
|
80344
|
+
queue: QueueNameEnum;
|
|
77821
80345
|
/**
|
|
77822
80346
|
* number of nodes used for the job inside the RMS.
|
|
77823
80347
|
*/
|
|
@@ -77974,9 +80498,9 @@ export interface WorkflowSchema {
|
|
|
77974
80498
|
*/
|
|
77975
80499
|
compute?: {
|
|
77976
80500
|
/**
|
|
77977
|
-
* Name of the submission
|
|
80501
|
+
* Name of the submission queue: https://docs.mat3ra.com/infrastructure/resource/queues/.
|
|
77978
80502
|
*/
|
|
77979
|
-
queue:
|
|
80503
|
+
queue: QueueNameEnum;
|
|
77980
80504
|
/**
|
|
77981
80505
|
* number of nodes used for the job inside the RMS.
|
|
77982
80506
|
*/
|