Merge pull request #51 from Exabyte-io/chore/SOF-6430

chore/SOF-6430

Author: azech-hqs

.yamllint.yml

@@ -9,7 +9,7 @@ rules:
     level: warning
     max-end: 1
   quoted-strings:
-    quote-type: single
+    quote-type: double
     required: false
   indentation:
     spaces: 2

assets/subworkflows/espresso/average_electrostatic_potential_find_minima.yml

@@ -20,7 +20,7 @@ units:
   - config:
       name: Set Average ESP Value
       operand: AVG_ESP
-      value: 'json.loads(STDOUT)["minima"]'
+      value: "json.loads(STDOUT)['minima']"
       input:
         - name: STDOUT
           scope: python-find-extrema

assets/subworkflows/espresso/average_electrostatic_potential_via_band_structure.yml

@@ -31,15 +31,15 @@ units:
   - config:
       name: Select indirect band gap
       operand: BAND_GAP_INDIRECT
-      value: '[bandgap for bandgap in band_gaps["values"] if bandgap["type"] == "indirect"][0]'
+      value: "[bandgap for bandgap in band_gaps['values'] if bandgap['type'] == 'indirect'][0]"
       input:
         - name: band_gaps
           scope: pw-bands-calculate-band-gap
     type: assignment
   - config:
       name: Set Valence Band Maximum
       operand: VBM
-      value: 'BAND_GAP_INDIRECT["eigenvalueValence"]'
+      value: "BAND_GAP_INDIRECT['eigenvalueValence']"
     type: assignment
   - config:
       execName: bands.x
@@ -60,7 +60,7 @@ units:
   - config:
       name: Set Macroscopically Averaged ESP Data
       operand: array_from_context
-      value: 'average_potential_profile["yDataSeries"][1]'
+      value: "average_potential_profile['yDataSeries'][1]"
       input:
         - name: average_potential_profile
           scope: average-electrostatic-potential

assets/subworkflows/espresso/band_gap_hse_dos.yml

@@ -1,7 +1,7 @@
 name: HSE Band Gap
 application:
   name: espresso
-  version: '6.3'
+  version: "6.3"
 model:
   name: DFTModel
   config:

assets/subworkflows/espresso/dielectric_tensor.yml

@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: '6.3'
+  version: "6.3"
 method:
   config:
     data: {}

assets/subworkflows/espresso/gw_band_structure_band_gap_full_frequency.yml

@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: '6.3'
+  version: "6.3"
 method:
   name: PseudopotentialMethod
   setSearchText: .*dojo-oncv.*

assets/subworkflows/espresso/gw_band_structure_band_gap_plasmon_pole.yml

@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: '6.3'
+  version: "6.3"
 method:
   name: PseudopotentialMethod
   setSearchText: .*dojo-oncv.*

assets/subworkflows/espresso/kpoint_convergence.yml

@@ -1,7 +1,7 @@
 name: K-point Convergence
 application:
   name: espresso
-  version: '6.3'
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
@@ -49,7 +49,7 @@ units:
   - config:
       name: check convergence
       flowchartId: check-convergence
-      statement: 'abs((PREV_RESULT-RESULT)/RESULT) < TOL'
+      statement: "abs((PREV_RESULT-RESULT)/RESULT) < TOL"
       maxOccurrences: 50
       then: convergence-is-reached
       else: update-result

assets/subworkflows/espresso/valence_band_offset_calc_from_previous_esp_vbm.yml

@@ -14,22 +14,22 @@ units:
   - config:
       name: Difference of valence band maxima
       operand: VBM_DIFF
-      value: 'VBM_LEFT - VBM_RIGHT'
+      value: "VBM_LEFT - VBM_RIGHT"
     type: assignment
   - config:
       name: Difference of macroscopically averaged ESP in bulk
       operand: AVG_ESP_DIFF
-      value: 'AVG_ESP_LEFT[0] - AVG_ESP_RIGHT[0]'
+      value: "AVG_ESP_LEFT[0] - AVG_ESP_RIGHT[0]"
     type: assignment
   - config:
       name: Lineup of macroscopically averaged ESP in interface
       operand: ESP_LINEUP
-      value: 'np.abs(AVG_ESP_INTERFACE[0] - AVG_ESP_INTERFACE[1])'
+      value: "np.abs(AVG_ESP_INTERFACE[0] - AVG_ESP_INTERFACE[1])"
     type: assignment
   - config:
       name: Valence Band Offset
       operand: VALENCE_BAND_OFFSET
-      value: 'abs(VBM_DIFF - AVG_ESP_DIFF + (np.sign(AVG_ESP_DIFF) * ESP_LINEUP))'
+      value: "abs(VBM_DIFF - AVG_ESP_DIFF + (np.sign(AVG_ESP_DIFF) * ESP_LINEUP))"
       results:
         - name: valence_band_offset
     type: assignment

assets/subworkflows/exabyteml/train_head.yml

@@ -13,18 +13,18 @@ units:
       operand: IS_WORKFLOW_RUNNING_TO_PREDICT
       tags:
         - pyml:workflow-type-setter
-      value: 'False'
+      value: "False"
     type: assignment
   - config:
       enableRender: true
       flowchartId: head-fetch-training-data
       input:
-        - basename: '{{DATASET_BASENAME}}'
+        - basename: "{{DATASET_BASENAME}}"
           objectData:
-            CONTAINER: ''
-            NAME: '{{DATASET_FILEPATH}}'
-            PROVIDER: ''
-            REGION: ''
+            CONTAINER: ""
+            NAME: "{{DATASET_FILEPATH}}"
+            PROVIDER: ""
+            REGION: ""
       name: Fetch Dataset
       source: object_storage
     type: io
@@ -42,12 +42,12 @@ units:
       enableRender: true
       flowchartId: head-fetch-trained-model
       input:
-        - basename: ''
+        - basename: ""
           objectData:
-            CONTAINER: ''
-            NAME: ''
-            PROVIDER: ''
-            REGION: ''
+            CONTAINER: ""
+            NAME: ""
+            PROVIDER: ""
+            REGION: ""
       name: Fetch Trained Model as file
       source: object_storage
       tags:
@@ -57,5 +57,5 @@ units:
       flowchartId: end-of-ml-train-head
       name: End Setup
       operand: IS_SETUP_COMPLETE
-      value: 'True'
+      value: "True"
     type: assignment

assets/subworkflows/exabyteml/train_kernel_ridge.yml

@@ -15,7 +15,7 @@ model:
     subtype: re
     type: ml
   name: Model
-name: 'ML: Kernel Ridge Regression Train Model'
+name: "ML: Kernel Ridge Regression Train Model"
 units:
   - config:
       flowchartId: io

assets/subworkflows/exabyteml/train_linear_least_squares.yml

@@ -15,7 +15,7 @@ model:
     subtype: re
     type: ml
   name: Model
-name: 'ML: Linear Least Squares Train Model'
+name: "ML: Linear Least Squares Train Model"
 units:
   - config:
       flowchartId: io

assets/subworkflows/vasp/kpoint_convergence.yml

@@ -52,7 +52,7 @@ units:
   - config:
       name: check convergence
       flowchartId: check-convergence
-      statement: 'abs((PREV_RESULT-RESULT)/RESULT) < TOL'
+      statement: "abs((PREV_RESULT-RESULT)/RESULT) < TOL"
       maxOccurrences: 50
       then: convergence-is-reached
       else: update-result

assets/workflows/espresso/valence_band_offset.yml

@@ -29,7 +29,7 @@ units:
         config:
           attributes:
             name: Set Material Index (Interface)
-            value: '0'
+            value: "0"
   - name: average_electrostatic_potential_find_minima
     type: subworkflow
     config:
@@ -54,7 +54,7 @@ units:
         config:
           attributes:
             name: Set Material Index (Interface left)
-            value: '1'
+            value: "1"
       - index: 2
         type: executionBuilder
         config:
@@ -116,7 +116,7 @@ units:
         config:
           attributes:
             name: Set Material Index (Interface right)
-            value: '2'
+            value: "2"
       - index: 2
         type: executionBuilder
         config:

assets/workflows/exabyteml/train_kernel_ridge.yml

@@ -1,4 +1,4 @@
-name: 'ML: Kernel Ridge Regression Train Model'
+name: "ML: Kernel Ridge Regression Train Model"
 units:
 - name: train_kernel_ridge
   type: subworkflow

assets/workflows/exabyteml/train_linear_least_squares.yml

@@ -1,4 +1,4 @@
-name: 'ML: Linear Least Squares Train Model'
+name: "ML: Linear Least Squares Train Model"
 units:
 - name: train_linear_least_squares
   type: subworkflow