@mat3ra/wode 2025.10.2-2 → 2025.11.3-0

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

package/assets/workflows/espresso/phonon_map.yml

@@ -1,28 +0,0 @@
-name: Phonon Map
-units:
-- name: phononMap
-  type: workflow
-  units:
-  - name: pw_scf
-    type: subworkflow
-  - name: ph_init_qpoints
-    type: subworkflow
-  - name: espresso_xml_get_qpt_irr
-    type: subworkflow
-- config:
-    functions:
-      setDefaultCompute: null
-    input:
-      name: Q_POINTS
-    mapUnit: true
-  name: phonon_map_workflow
-  type: workflow
-  units:
-  - name: pre_processor
-    type: subworkflow
-  - name: ph_single_irr_qpt
-    type: subworkflow
-  - name: post_processor
-    type: subworkflow
-- name: phonon_reduce
-  type: subworkflow

package/assets/workflows/espresso/recalculate_bands.yml

@@ -1,4 +0,0 @@
-name: Recalculate Bands
-units:
-- name: recalculate_bands
-  type: subworkflow

package/assets/workflows/espresso/surface_energy.yml

@@ -1,4 +0,0 @@
-name: Surface Energy
-units:
-- name: surface_energy
-  type: subworkflow

package/assets/workflows/espresso/total_energy.yml

@@ -1,4 +0,0 @@
-name: Total Energy
-units:
-- name: total_energy
-  type: subworkflow

package/assets/workflows/espresso/valence_band_offset.yml

@@ -1,171 +0,0 @@
-# Valence band offset for an interface via the potential lineup method.
-# Designed to work with a 2D heterostructure, e.g. MoS2 on WS2.
-# The workflow assumes 3 structures being present:
-#   - Interface - e.g. MoS2/WS2 heterostructure
-#   - Interface Left - e.g. MoS2
-#   - Interface Right - e.g. WS2
-# and repeats bandstructure + electrostatic potential calculation (subworkflow) for them.
-# Then, calculates the band offset based on the data extracted.
-#
-# Relevant references:
-#   - http://dx.doi.org/10.1103/PhysRevLett.61.734
-#   - http://dx.doi.org/10.1103/physrevb.44.5572
-#   - http://dx.doi.org/10.1088/0953-8984/19/21/213203
-#
-# See also our tutorial:
-# https://docs.mat3ra.com/tutorials/dft/electronic/valence-band-offset/
-
-name: Valence Band Offset (2D)
-units:
-  # interface-related subworkflows
-  - name: average_electrostatic_potential_via_band_structure
-    type: subworkflow
-    config:
-      attributes:
-        name: BS + Avg ESP (Interface)
-    unitConfigs:
-      - index: 0
-        type: assignment
-        config:
-          attributes:
-            name: Set Material Index (Interface)
-            value: "0"
-  - name: average_electrostatic_potential_find_minima
-    type: subworkflow
-    config:
-      attributes:
-        name: Find ESP Values (Interface)
-    unitConfigs:
-      - index: 1
-        type: assignment
-        config:
-          attributes:
-            operand: AVG_ESP_INTERFACE
-
-  # interface-left-related subworkflows
-  - name: average_electrostatic_potential_via_band_structure
-    type: subworkflow
-    config:
-      attributes:
-        name: BS + Avg ESP (interface left)
-    unitConfigs:
-      - index: 0
-        type: assignment
-        config:
-          attributes:
-            name: Set Material Index (Interface left)
-            value: "1"
-      - index: 2
-        type: executionBuilder
-        config:
-          attributes:
-            flowchartId: pw-bands-calculate-band-gap-left
-      - index: 3
-        type: assignment
-        config:
-          attributes:
-            input:
-              - name: band_gaps
-                scope: pw-bands-calculate-band-gap-left
-      - index: 4
-        type: assignment
-        config:
-          attributes:
-            operand: VBM_LEFT
-      - index: 7
-        type: executionBuilder
-        config:
-          attributes:
-            flowchartId: average-electrostatic-potential-left
-      - index: 8
-        type: assignment
-        config:
-          attributes:
-            input:
-              - name: average_potential_profile
-                scope: average-electrostatic-potential-left
-  - name: average_electrostatic_potential_find_minima
-    type: subworkflow
-    config:
-      attributes:
-        name: Find ESP Value (Interface left)
-    unitConfigs:
-      - index: 0
-        type: executionBuilder
-        config:
-          attributes:
-            flowchartId: python-find-extrema-left
-      - index: 1
-        type: assignment
-        config:
-          attributes:
-            operand: AVG_ESP_LEFT
-            input:
-              - name: STDOUT
-                scope: python-find-extrema-left
-
-  # interface-right-related subworkflows
-  - name: average_electrostatic_potential_via_band_structure
-    type: subworkflow
-    config:
-      attributes:
-        name: BS + Avg ESP (interface right)
-    unitConfigs:
-      - index: 0
-        type: assignment
-        config:
-          attributes:
-            name: Set Material Index (Interface right)
-            value: "2"
-      - index: 2
-        type: executionBuilder
-        config:
-          attributes:
-            flowchartId: pw-bands-calculate-band-gap-right
-      - index: 3
-        type: assignment
-        config:
-          attributes:
-            input:
-              - name: band_gaps
-                scope: pw-bands-calculate-band-gap-right
-      - index: 4
-        type: assignment
-        config:
-          attributes:
-            operand: VBM_RIGHT
-      - index: 7
-        type: executionBuilder
-        config:
-          attributes:
-            flowchartId: average-electrostatic-potential-right
-      - index: 8
-        type: assignment
-        config:
-          attributes:
-            input:
-              - name: average_potential_profile
-                scope: average-electrostatic-potential-right
-  - name: average_electrostatic_potential_find_minima
-    type: subworkflow
-    config:
-      attributes:
-        name: Find ESP Value (Interface right)
-    unitConfigs:
-      - index: 0
-        type: executionBuilder
-        config:
-          attributes:
-            flowchartId: python-find-extrema-right
-      - index: 1
-        type: assignment
-        config:
-          attributes:
-            operand: AVG_ESP_RIGHT
-            input:
-              - name: STDOUT
-                scope: python-find-extrema-right
-
-  # final subworkflow to calculate valence band offset
-  - name: valence_band_offset_calc_from_previous_esp_vbm
-    type: subworkflow

package/assets/workflows/espresso/variable_cell_relaxation.yml

@@ -1,4 +0,0 @@
-name: Variable-cell Relaxation
-units:
-- name: variable_cell_relaxation
-  type: subworkflow

package/assets/workflows/espresso/zero_point_energy.yml

@@ -1,4 +0,0 @@
-name: Zero Point Energy
-units:
-- name: zero_point_energy
-  type: subworkflow

package/assets/workflows/jupyterLab/jupyter_notebook.yml

@@ -1,4 +0,0 @@
-name: Jupyter Notebook
-units:
-- name: jupyter_notebook
-  type: subworkflow

package/assets/workflows/nwchem/total_energy.yml

@@ -1,4 +0,0 @@
-name: Total Energy
-units:
-- name: total_energy
-  type: subworkflow

package/assets/workflows/python/ml/classification_workflow.yml

@@ -1,9 +0,0 @@
-config:
-  attributes:
-    isUsingDataset: true
-name: Python ML Train Classification
-units:
-- name: train_head
-  type: subworkflow
-- name: classification_tail
-  type: subworkflow

package/assets/workflows/python/ml/clustering_workflow.yml

@@ -1,9 +0,0 @@
-config:
-  attributes:
-    isUsingDataset: true
-name: Python ML Train Clustering
-units:
-- name: train_head
-  type: subworkflow
-- name: classification_tail
-  type: subworkflow

package/assets/workflows/python/ml/regression_workflow.yml

@@ -1,9 +0,0 @@
-config:
-  attributes:
-    isUsingDataset: true
-name: Python ML Train Regression
-units:
-- name: train_head
-  type: subworkflow
-- name: regression_tail
-  type: subworkflow

package/assets/workflows/python/python_script.yml

@@ -1,4 +0,0 @@
-name: Python Script
-units:
-- name: python_script
-  type: subworkflow

package/assets/workflows/shell/batch_espresso_pwscf.yml

@@ -1,4 +0,0 @@
-name: Shell Batch Job (Espresso PWSCF)
-units:
-- name: batch_espresso_pwscf
-  type: subworkflow

package/assets/workflows/shell/hello_world.yml

@@ -1,4 +0,0 @@
-name: Shell Script
-units:
-- name: hello_world
-  type: subworkflow

package/assets/workflows/vasp/band_gap.yml

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

package/assets/workflows/vasp/band_structure.yml

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

package/assets/workflows/vasp/band_structure_dos.yml

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

package/assets/workflows/vasp/dos.yml

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

package/assets/workflows/vasp/fixed_cell_relaxation.yml

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

package/assets/workflows/vasp/kpoint_convergence.yml

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

package/assets/workflows/vasp/neb.yml

@@ -1,8 +0,0 @@
-name: Nudged Elastic Band (NEB)
-units:
-- name: initial_final_total_energies
-  type: subworkflow
-- name: prepare_images
-  type: subworkflow
-- name: neb_subworkflow
-  type: subworkflow

package/assets/workflows/vasp/recalculate_bands.yml

@@ -1,4 +0,0 @@
-name: Recalculate Bands
-units:
-- name: recalculate_bands
-  type: subworkflow

package/assets/workflows/vasp/surface_energy.yml

@@ -1,4 +0,0 @@
-name: Surface Energy
-units:
-- name: surface_energy
-  type: subworkflow

package/assets/workflows/vasp/total_energy.yml

@@ -1,4 +0,0 @@
-name: Total Energy
-units:
-- name: total_energy
-  type: subworkflow

package/assets/workflows/vasp/variable_cell_relaxation.yml

@@ -1,4 +0,0 @@
-name: Variable-cell Relaxation
-units:
-- name: variable_cell_relaxation
-  type: subworkflow

package/assets/workflows/vasp/zero_point_energy.yml

@@ -1,4 +0,0 @@
-name: Zero Point Energy
-units:
-- name: zero_point_energy
-  type: subworkflow