@mat3ra/wode 2025.10.8-0 → 2025.11.3-0

package/assets/subworkflows/python/ml/regression_tail.yml

@@ -1,56 +0,0 @@
-application:
-  name: python
-  version: 3.10.13
-method:
-  name: UnknownMethod
-model:
-  name: UnknownModel
-name: Machine Learning
-units:
-  - attributes:
-      enableRender: true
-    config:
-      execName: python
-      flavorName: pyml:setup_variables_packages
-      name: Setup Variables and Packages
-    type: executionBuilder
-  - config:
-      execName: python
-      flavorName: pyml:data_input:read_csv:pandas
-      name: Data Input
-    type: executionBuilder
-  - config:
-      execName: python
-      flavorName: pyml:data_input:train_test_split:sklearn
-      name: Train Test Split
-    type: executionBuilder
-  - config:
-      execName: python
-      flavorName: pyml:pre_processing:standardization:sklearn
-      name: Data Standardize
-    type: executionBuilder
-  - attributes:
-      results:
-        - name: workflow:pyml_predict
-      tags:
-        - remove-all-results
-        - creates-predictions-csv-during-predict-phase
-    config:
-      execName: python
-      flavorName: pyml:model:multilayer_perceptron:sklearn
-      name: Model Train and Predict
-    type: executionBuilder
-  - attributes:
-      postProcessors:
-        - name: remove_virtual_environment
-      results:
-        - basename: my_parity_plot.png
-          filetype: image
-          name: file_content
-      tags:
-        - remove-all-results
-    config:
-      execName: python
-      flavorName: pyml:post_processing:parity_plot:matplotlib
-      name: Parity Plot
-    type: executionBuilder

package/assets/subworkflows/python/ml/train_head.yml

@@ -1,61 +0,0 @@
-application:
-  name: python
-  version: 3.10.13
-method:
-  name: UnknownMethod
-model:
-  name: UnknownModel
-name: Set Up the Job
-units:
-  - config:
-      flowchartId: head-set-predict-status
-      name: Set Workflow Mode
-      operand: IS_WORKFLOW_RUNNING_TO_PREDICT
-      tags:
-        - pyml:workflow-type-setter
-      value: "False"
-    type: assignment
-  - config:
-      enableRender: true
-      flowchartId: head-fetch-training-data
-      input:
-        - basename: "{{DATASET_BASENAME}}"
-          objectData:
-            CONTAINER: ""
-            NAME: "{{DATASET_FILEPATH}}"
-            PROVIDER: ""
-            REGION: ""
-      name: Fetch Dataset
-      source: object_storage
-    type: io
-  - config:
-      else: end-of-ml-train-head
-      flowchartId: head-branch-on-predict-status
-      input:
-        - name: IS_WORKFLOW_RUNNING_TO_PREDICT
-          scope: global
-      name: Train or Predict?
-      statement: IS_WORKFLOW_RUNNING_TO_PREDICT
-      then: head-fetch-trained-model
-    type: condition
-  - config:
-      enableRender: true
-      flowchartId: head-fetch-trained-model
-      input:
-        - basename: ""
-          objectData:
-            CONTAINER: ""
-            NAME: ""
-            PROVIDER: ""
-            REGION: ""
-      name: Fetch Trained Model as file
-      source: object_storage
-      tags:
-        - set-io-unit-filenames
-    type: io
-  - config:
-      flowchartId: end-of-ml-train-head
-      name: End Setup
-      operand: IS_SETUP_COMPLETE
-      value: "True"
-    type: assignment

package/assets/subworkflows/python/python_script.yml

@@ -1,14 +0,0 @@
-application:
-  name: python
-  version: 3.10.13
-method:
-  name: UnknownMethod
-model:
-  name: UnknownModel
-name: Python Script
-units:
-  - config:
-      execName: python
-      flavorName: hello_world
-      name: python
-    type: executionBuilder

package/assets/subworkflows/shell/batch_espresso_pwscf.yml

@@ -1,14 +0,0 @@
-application:
-  name: shell
-  version: 5.1.8
-method:
-  name: UnknownMethod
-model:
-  name: UnknownModel
-name: Shell Batch Job (Espresso PWSCF)
-units:
-  - config:
-      execName: sh
-      flavorName: job_espresso_pw_scf
-      name: shell
-    type: executionBuilder

package/assets/subworkflows/shell/hello_world.yml

@@ -1,14 +0,0 @@
-application:
-  name: shell
-  version: 5.1.8
-method:
-  name: UnknownMethod
-model:
-  name: UnknownModel
-name: Shell Hello World
-units:
-  - config:
-      execName: sh
-      flavorName: hello_world
-      name: shell
-    type: executionBuilder

package/assets/subworkflows/vasp/band_gap.yml

@@ -1,21 +0,0 @@
-application:
-  name: vasp
-  version: 5.4.4
-method:
-  name: PseudopotentialMethod
-model:
-  name: DFTModel
-name: Band Gap
-units:
-  - config:
-      execName: vasp
-      flavorName: vasp
-      name: vasp
-    functions:
-      head: true
-    type: executionBuilder
-  - config:
-      execName: vasp
-      flavorName: vasp_nscf
-      name: vasp_nscf
-    type: executionBuilder

package/assets/subworkflows/vasp/band_structure.yml

@@ -1,21 +0,0 @@
-application:
-  name: vasp
-  version: 5.4.4
-method:
-  name: PseudopotentialMethod
-model:
-  name: DFTModel
-name: Band Structure
-units:
-  - config:
-      execName: vasp
-      flavorName: vasp
-      name: vasp
-    functions:
-      head: true
-    type: executionBuilder
-  - config:
-      execName: vasp
-      flavorName: vasp_bands
-      name: vasp_bands
-    type: executionBuilder

package/assets/subworkflows/vasp/band_structure_dos.yml

@@ -1,23 +0,0 @@
-application:
-  name: vasp
-  version: 5.4.4
-method:
-  name: PseudopotentialMethod
-model:
-  name: DFTModel
-name: Band Structure + Density of States
-units:
-  - config:
-      execName: vasp
-      flavorName: vasp
-      name: vasp
-    functions:
-      addResults:
-        - density_of_states
-      head: true
-    type: executionBuilder
-  - config:
-      execName: vasp
-      flavorName: vasp_bands
-      name: vasp_bands
-    type: executionBuilder

package/assets/subworkflows/vasp/dos.yml

@@ -1,18 +0,0 @@
-application:
-  name: vasp
-  version: 5.4.4
-method:
-  name: PseudopotentialMethod
-model:
-  name: DFTModel
-name: Density of States
-units:
-  - config:
-      execName: vasp
-      flavorName: vasp
-      name: vasp
-    functions:
-      addResults:
-        - density_of_states
-      head: true
-    type: executionBuilder

package/assets/subworkflows/vasp/fixed_cell_relaxation.yml

@@ -1,16 +0,0 @@
-application:
-  name: vasp
-  version: 5.4.4
-method:
-  name: PseudopotentialMethod
-model:
-  name: DFTModel
-name: Fixed-cell Relaxation
-units:
-  - config:
-      execName: vasp
-      flavorName: vasp_relax
-      name: vasp_relax
-    functions:
-      head: true
-    type: executionBuilder

package/assets/subworkflows/vasp/initial_final_total_energies.yml

@@ -1,25 +0,0 @@
-application:
-  name: vasp
-  version: 5.4.4
-config:
-  isMultiMaterial: true
-  functions:
-    setDefaultCompute: null
-method:
-  name: PseudopotentialMethod
-model:
-  name: DFTModel
-name: Initial/Final Total Energies
-units:
-  - config:
-      execName: vasp
-      flavorName: vasp_neb_initial
-      name: vasp_neb_initial
-    functions:
-      head: true
-    type: executionBuilder
-  - config:
-      execName: vasp
-      flavorName: vasp_neb_final
-      name: vasp_neb_final
-    type: executionBuilder

package/assets/subworkflows/vasp/kpoint_convergence.yml

@@ -1,89 +0,0 @@
-name: K-point Convergence
-application:
-  name: vasp
-  version: 5.4.4
-model:
-  name: DFTModel
-method:
-  config:
-    type: pseudopotential
-    subtype: paw
-  name: PseudopotentialMethod
-units:
-  - config:
-      name: Init tolerance
-      flowchartId: init-tolerance
-      operand: TOL
-      value: 1.0e-5
-    type: assignment
-  - config:
-      name: Init increment
-      flowchartId: init-increment
-      operand: INC
-      value: 1
-    type: assignment
-  - config:
-      name: Init result
-      flowchartId: init-result
-      operand: PREV_RESULT
-      value: 0
-    type: assignment
-  - config:
-      name: Init parameter
-      flowchartId: init-parameter
-      operand: PARAMETER
-      value: 1
-    type: assignment
-  - config:
-      name: vasp_kpt_conv
-      flowchartId: vasp-kpoint-convergence
-      execName: vasp
-      flavorName: vasp_kpt_conv
-    type: executionBuilder
-  - config:
-      name: store result
-      flowchartId: store-result
-      operand: RESULT
-      value: total_energy
-      input:
-        - name: total_energy
-          scope: vasp-kpoint-convergence
-    type: assignment
-  - config:
-      name: check convergence
-      flowchartId: check-convergence
-      statement: "abs((PREV_RESULT-RESULT)/RESULT) < TOL"
-      maxOccurrences: 50
-      then: convergence-is-reached
-      else: update-result
-    type: condition
-  - config:
-      name: update result
-      flowchartId: update-result
-      operand: PREV_RESULT
-      value: RESULT
-      input:
-        - name: RESULT
-          scope: global
-    type: assignment
-  - config:
-      name: increment parameter
-      flowchartId: increment-parameter
-      operand: PREV_RESULT
-      value: PARAMETER+INC
-      input:
-        - name: INC
-          scope: global
-        - name: PARAMETER
-          scope: global
-      next: vasp-kpoint-convergence
-    type: assignment
-  - config:
-      name: exit
-      flowchartId: convergence-is-reached
-      operand: PARAMETER
-      value: PARAMETER
-      input:
-        - name: PARAMETER
-          scope: global
-    type: assignment

package/assets/subworkflows/vasp/neb_subworkflow.yml

@@ -1,16 +0,0 @@
-application:
-  name: vasp
-  version: 5.4.4
-config:
-  isMultiMaterial: true
-method:
-  name: PseudopotentialMethod
-model:
-  name: DFTModel
-name: Nudged Elastic Band (NEB)
-units:
-  - config:
-      execName: vasp
-      flavorName: vasp_neb
-      name: vasp_neb
-    type: executionBuilder

package/assets/subworkflows/vasp/prepare_images.yml

@@ -1,16 +0,0 @@
-application:
-  name: shell
-  version: 5.1.8
-config:
-  isMultiMaterial: true
-method:
-  name: Method
-model:
-  name: Model
-name: Prepare Directories
-units:
-  - config:
-      execName: sh
-      flavorName: bash_vasp_prepare_neb_images
-      name: prepare-neb-images
-    type: executionBuilder

package/assets/subworkflows/vasp/recalculate_bands.yml

@@ -1,16 +0,0 @@
-application:
-  name: vasp
-  version: 5.4.4
-method:
-  name: PseudopotentialMethod
-model:
-  name: DFTModel
-name: Recalculate Bands
-units:
-  - config:
-      execName: vasp
-      flavorName: vasp_bands
-      name: vasp_bands
-    functions:
-      head: true
-    type: executionBuilder

package/assets/subworkflows/vasp/surface_energy.yml

@@ -1,18 +0,0 @@
-application:
-  name: vasp
-  version: 5.4.4
-dynamicSubworkflow:
-  name: surfaceEnergy
-method:
-  name: PseudopotentialMethod
-model:
-  name: DFTModel
-name: Surface Energy
-units:
-  - config:
-      execName: vasp
-      flavorName: vasp_symprec
-      name: vasp_symprec
-    functions:
-      head: true
-    type: executionBuilder

package/assets/subworkflows/vasp/total_energy.yml

@@ -1,16 +0,0 @@
-application:
-  name: vasp
-  version: 5.4.4
-method:
-  name: PseudopotentialMethod
-model:
-  name: DFTModel
-name: Total Energy
-units:
-  - config:
-      execName: vasp
-      flavorName: vasp
-      name: vasp
-    functions:
-      head: true
-    type: executionBuilder

package/assets/subworkflows/vasp/variable_cell_relaxation.yml

@@ -1,18 +0,0 @@
-application:
-  name: vasp
-  version: 5.4.4
-config:
-  systemName: vasp-variable-cell-relaxation
-method:
-  name: PseudopotentialMethod
-model:
-  name: DFTModel
-name: Variable-cell Relaxation
-units:
-  - config:
-      execName: vasp
-      flavorName: vasp_vc_relax
-      name: vasp_vc_relax
-    functions:
-      head: true
-    type: executionBuilder

package/assets/subworkflows/vasp/zero_point_energy.yml

@@ -1,16 +0,0 @@
-application:
-  name: vasp
-  version: 5.4.4
-method:
-  name: PseudopotentialMethod
-model:
-  name: DFTModel
-name: Zero Point Energy
-units:
-  - config:
-      execName: vasp
-      flavorName: vasp_zpe
-      name: vasp_zpe
-    functions:
-      head: true
-    type: executionBuilder

package/assets/workflows/deepmd/deepmd_md.yml

@@ -1,6 +0,0 @@
-name: Molecular Dynamics - DeePMD
-units:
-- name: espresso_cp_md
-  type: subworkflow
-- name: deepmd
-  type: subworkflow

package/assets/workflows/espresso/band_gap.yml

@@ -1,4 +0,0 @@
-name: Band Gap
-units:
-- name: band_gap
-  type: subworkflow

package/assets/workflows/espresso/band_gap_dos_hse.yml

@@ -1,4 +0,0 @@
-name: Band Gap + DoS - HSE
-units:
-- name: band_gap_hse_dos
-  type: subworkflow

package/assets/workflows/espresso/band_structure.yml

@@ -1,4 +0,0 @@
-name: Band Structure
-units:
-- name: band_structure
-  type: subworkflow

package/assets/workflows/espresso/band_structure_dos.yml

@@ -1,4 +0,0 @@
-name: Band Structure + Density of States
-units:
-- name: band_structure_dos
-  type: subworkflow

package/assets/workflows/espresso/band_structure_hse.yml

@@ -1,14 +0,0 @@
-name: Band Structure - HSE
-units:
-- name: pw_scf
-  type: subworkflow
-  config:
-    attributes:
-      name: Preliminary SCF Calculation
-- name: espresso_extract_kpoints
-  type: subworkflow
-- name: band_structure_hse
-  type: subworkflow
-  config:
-    attributes:
-      name: Main HSE Run

package/assets/workflows/espresso/band_structure_magn.yml

@@ -1,7 +0,0 @@
-name: Bandstructure with spin magnetism - QE
-units:
-- name: band_structure_magn
-  type: subworkflow
-  config:
-    attributes:
-      name: Bandstructure with spin magnetism

package/assets/workflows/espresso/band_structure_soc.yml

@@ -1,7 +0,0 @@
-name: Bandstructure with SOC - QE
-units:
-- name: band_structure_soc
-  type: subworkflow
-  config:
-    attributes:
-      name: Bandstructure with SOC

package/assets/workflows/espresso/dielectric_tensor.yml

@@ -1,4 +0,0 @@
-name: Dielectric Function
-units:
-- name: dielectric_tensor
-  type: subworkflow

package/assets/workflows/espresso/dos.yml

@@ -1,4 +0,0 @@
-name: Density of States
-units:
-- name: dos
-  type: subworkflow

package/assets/workflows/espresso/electronic_density_mesh.yml

@@ -1,4 +0,0 @@
-name: Electronic Density Mesh
-units:
-- name: electronic_density_mesh
-  type: subworkflow

package/assets/workflows/espresso/esm.yml

@@ -1,4 +0,0 @@
-name: Effective Screening Medium (ESM)
-units:
-- name: esm
-  type: subworkflow

package/assets/workflows/espresso/esm_relax.yml

@@ -1,4 +0,0 @@
-name: Effective Screening Medium (ESM) Relax
-units:
-- name: esm_relax
-  type: subworkflow

package/assets/workflows/espresso/fixed_cell_relaxation.yml

@@ -1,4 +0,0 @@
-name: Fixed-cell Relaxation
-units:
-- name: fixed_cell_relaxation
-  type: subworkflow

package/assets/workflows/espresso/gw_band_structure_band_gap_full_frequency.yml

@@ -1,4 +0,0 @@
-name: Full Frequency GW Band Structure + Band Gap
-units:
-- name: gw_band_structure_band_gap_full_frequency
-  type: subworkflow

package/assets/workflows/espresso/gw_band_structure_band_gap_plasmon_pole.yml

@@ -1,4 +0,0 @@
-name: Plasmon-Pole GW Band Structure + Band Gap
-units:
-- name: gw_band_structure_band_gap_plasmon_pole
-  type: subworkflow

package/assets/workflows/espresso/hubbard_u_hp.yml

@@ -1,7 +0,0 @@
-name: Hubbard U - HP
-units:
-- name: hubbard_u_hp
-  type: subworkflow
-  config:
-    attributes:
-      name: Hubbard U Calculation

package/assets/workflows/espresso/kpoint_convergence.yml

@@ -1,4 +0,0 @@
-name: K-point Convergence
-units:
-- name: kpoint_convergence
-  type: subworkflow

package/assets/workflows/espresso/neb.yml

@@ -1,4 +0,0 @@
-name: Nudged Elastic Band (NEB)
-units:
-- name: neb
-  type: subworkflow

package/assets/workflows/espresso/phonon_dispersions.yml

@@ -1,4 +0,0 @@
-name: Phonon Dispersions
-units:
-- name: phonon_dispersions
-  type: subworkflow

package/assets/workflows/espresso/phonon_dos.yml

@@ -1,4 +0,0 @@
-name: Phonon Density of States
-units:
-- name: phonon_dos
-  type: subworkflow

package/assets/workflows/espresso/phonon_dos_dispersion.yml

@@ -1,4 +0,0 @@
-name: Phonon Density of States + Dispersions
-units:
-- name: phonon_dos_dispersion
-  type: subworkflow