@mat3ra/wode 2025.10.1-0

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

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+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

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+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

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+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

@@ -0,0 +1,14 @@
+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

@@ -0,0 +1,14 @@
+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

@@ -0,0 +1,21 @@
+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

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+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

@@ -0,0 +1,23 @@
+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

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+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

@@ -0,0 +1,16 @@
+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

@@ -0,0 +1,25 @@
+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

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+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

@@ -0,0 +1,16 @@
+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

@@ -0,0 +1,16 @@
+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

@@ -0,0 +1,16 @@
+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

@@ -0,0 +1,18 @@
+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

@@ -0,0 +1,16 @@
+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

@@ -0,0 +1,18 @@
+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

@@ -0,0 +1,16 @@
+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

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

package/assets/workflows/espresso/band_gap.yml

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

package/assets/workflows/espresso/band_gap_dos_hse.yml

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

package/assets/workflows/espresso/band_structure.yml

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

package/assets/workflows/espresso/band_structure_dos.yml

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

package/assets/workflows/espresso/band_structure_hse.yml

@@ -0,0 +1,14 @@
+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

@@ -0,0 +1,7 @@
+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

@@ -0,0 +1,7 @@
+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

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

package/assets/workflows/espresso/dos.yml

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

package/assets/workflows/espresso/electronic_density_mesh.yml

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

package/assets/workflows/espresso/esm.yml

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

package/assets/workflows/espresso/esm_relax.yml

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

package/assets/workflows/espresso/fixed_cell_relaxation.yml

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

package/assets/workflows/espresso/gw_band_structure_band_gap_full_frequency.yml

@@ -0,0 +1,4 @@
+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

@@ -0,0 +1,4 @@
+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

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

package/assets/workflows/espresso/kpoint_convergence.yml

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

package/assets/workflows/espresso/neb.yml

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

package/assets/workflows/espresso/phonon_dispersions.yml

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

package/assets/workflows/espresso/phonon_dos.yml

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

package/assets/workflows/espresso/phonon_dos_dispersion.yml

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