feature/SOF 7842

assets/applications/executables/nwchem/nwchem.yml

@@ -5,6 +5,9 @@ postProcessors:
 monitors:
   - standard_output
 results:
+  - zero_point_energy
+  - thermal_correction_to_energy
+  - thermal_correction_to_enthalpy
   - total_energy
   - total_energy_contributions
   - homo_energy
@@ -23,3 +26,17 @@ flavors:
       - standard_output
     applicationName: nwchem
     executableName: nwchem
+  nwchem_frequency:
+    isDefault: false
+    input:
+      - name: nwchem_frequency.inp
+    results:
+      - total_energy
+      - total_energy_contributions
+      - zero_point_energy
+      - thermal_correction_to_energy
+      - thermal_correction_to_enthalpy
+    monitors:
+      - standard_output
+    applicationName: nwchem
+    executableName: nwchem

assets/applications/input_files_templates/nwchem/nwchem_frequency.j2.inp

@@ -0,0 +1,21 @@
+ start nwchem
+ title "Test"
+ charge {{ input.CHARGE }}
+ geometry units au noautosym
+ {{ input.ATOMIC_POSITIONS }}
+ end
+ basis
+   * library {{ input.BASIS }}
+ end
+ dft
+ xc {{ input.FUNCTIONAL }}
+ mult {{ input.MULT }}
+ end
+ driver
+ maxiter 256
+ inhess 1
+ print default
+ end
+ # Uncomment the following line to perform a geometry optimization before the frequency calculation
+ # task dft optimize
+ task dft freq

assets/applications/methods/nwchem/7.0.2.yml

@@ -2,3 +2,5 @@ GNU:
   nwchem:
     nwchem_total_energy:
       - path: '/qm/wf/none/ao/pople?basisSlug=6-31G'
+    nwchem_frequency:
+      - path: '/qm/wf/none/ao/pople?basisSlug=6-31G'

assets/applications/models/nwchem/7.0.2.yml

@@ -2,3 +2,5 @@ GNU:
   nwchem:
     nwchem_total_energy:
       - path: '/pb/qm/dft/ksdft/hybrid?functional=b3lyp'
+    nwchem_frequency:
+      - path: '/pb/qm/dft/ksdft/hybrid?functional=b3lyp'

assets/applications/templates/nwchem/nwchem.yml

@@ -4,3 +4,9 @@
     - name: NWChemInputDataManager
   applicationName: nwchem
   executableName: nwchem
+- content: !readFile 'input_files_templates/nwchem/nwchem_frequency.j2.inp'
+  name: nwchem_frequency.inp
+  contextProviders:
+    - name: NWChemInputDataManager
+  applicationName: nwchem
+  executableName: nwchem

assets/workflows/subworkflows/categories.yml

@@ -19,6 +19,8 @@ categories:
     - reaction_energy_barrier
     - reaction_energy_profile
     - stress_tensor
+    - thermal_correction_to_energy
+    - thermal_correction_to_enthalpy
     - total_energy
     - total_energy_contributions
     - total_force
@@ -409,6 +411,14 @@ entities:
   - filename: lammps/emin.json
     categories:
       - lammps
+  - filename: nwchem/frequency.json
+    categories:
+      - nwchem
+      - thermal_correction_to_energy
+      - thermal_correction_to_enthalpy
+      - total_energy
+      - total_energy_contributions
+      - zero_point_energy
   - filename: nwchem/total_energy.json
     categories:
       - homo_energy

assets/workflows/subworkflows/nwchem/frequency.yml

@@ -0,0 +1,16 @@
+application:
+  name: nwchem
+  version: 7.0.2
+method:
+  name: LocalOrbitalMethod
+model:
+  name: DFTModel
+name: Frequency
+units:
+  - config:
+      execName: nwchem
+      flavorName: nwchem_frequency
+      name: nwchem_frequency
+    functions:
+      head: true
+    type: executionBuilder

assets/workflows/workflows/categories.yml

@@ -19,6 +19,8 @@ categories:
     - reaction_energy_profile
     - stress_tensor
     - surface_energy
+    - thermal_correction_to_energy
+    - thermal_correction_to_enthalpy
     - total_energy
     - total_energy_contributions
     - total_force
@@ -359,6 +361,14 @@ entities:
   - filename: lammps/emin.json
     categories:
       - lammps
+  - filename: nwchem/frequency.json
+    categories:
+      - nwchem
+      - thermal_correction_to_energy
+      - thermal_correction_to_enthalpy
+      - total_energy
+      - total_energy_contributions
+      - zero_point_energy
   - filename: nwchem/total_energy.json
     categories:
       - homo_energy

assets/workflows/workflows/nwchem/frequency.yml

@@ -0,0 +1,4 @@
+name: Frequency
+units:
+- name: frequency
+  type: subworkflow

data/workflows/subworkflows/nwchem/frequency.json

@@ -0,0 +1,121 @@
+{
+    "_id": "97436597-653f-5c7e-8e97-bf13641243bf",
+    "name": "Frequency",
+    "application": {
+        "name": "nwchem"
+    },
+    "properties": [
+        "total_energy",
+        "total_energy_contributions",
+        "zero_point_energy",
+        "thermal_correction_to_energy",
+        "thermal_correction_to_enthalpy"
+    ],
+    "model": {
+        "type": "dft",
+        "subtype": "gga",
+        "method": {
+            "type": "localorbital",
+            "subtype": "pople",
+            "data": {}
+        },
+        "functional": {
+            "slug": "pbe"
+        },
+        "refiners": [],
+        "modifiers": []
+    },
+    "units": [
+        {
+            "type": "execution",
+            "name": "nwchem_frequency",
+            "head": true,
+            "results": [
+                {
+                    "name": "total_energy"
+                },
+                {
+                    "name": "total_energy_contributions"
+                },
+                {
+                    "name": "zero_point_energy"
+                },
+                {
+                    "name": "thermal_correction_to_energy"
+                },
+                {
+                    "name": "thermal_correction_to_enthalpy"
+                }
+            ],
+            "monitors": [
+                {
+                    "name": "standard_output"
+                }
+            ],
+            "flowchartId": "86a36dbc-b743-5a28-9559-698ad02054a3",
+            "preProcessors": [],
+            "postProcessors": [],
+            "application": {
+                "name": "nwchem",
+                "shortName": "nwchem",
+                "summary": "NWChem",
+                "build": "GNU",
+                "isDefault": true,
+                "version": "7.0.2",
+                "schemaVersion": "2022.8.16"
+            },
+            "executable": {
+                "hasAdvancedComputeOptions": false,
+                "isDefault": true,
+                "monitors": [
+                    "standard_output"
+                ],
+                "postProcessors": [
+                    "error_handler"
+                ],
+                "name": "nwchem",
+                "schemaVersion": "2022.8.16"
+            },
+            "flavor": {
+                "applicationName": "nwchem",
+                "executableName": "nwchem",
+                "input": [
+                    {
+                        "name": "nwchem_frequency.inp"
+                    }
+                ],
+                "isDefault": false,
+                "monitors": [
+                    "standard_output"
+                ],
+                "results": [
+                    "total_energy",
+                    "total_energy_contributions",
+                    "zero_point_energy",
+                    "thermal_correction_to_energy",
+                    "thermal_correction_to_enthalpy"
+                ],
+                "name": "nwchem_frequency",
+                "schemaVersion": "2022.8.16"
+            },
+            "status": "idle",
+            "statusTrack": [],
+            "tags": [],
+            "input": [
+                {
+                    "applicationName": "nwchem",
+                    "content": " start nwchem\n title \"Test\"\n charge {{ input.CHARGE }}\n geometry units au noautosym\n {{ input.ATOMIC_POSITIONS }}\n end\n basis\n   * library {{ input.BASIS }}\n end\n dft\n xc {{ input.FUNCTIONAL }}\n mult {{ input.MULT }}\n end\n driver\n maxiter 256\n inhess 1\n print default\n end\n # Uncomment the following line to perform a geometry optimization before the frequency calculation\n # task dft optimize\n task dft freq\n",
+                    "contextProviders": [
+                        {
+                            "name": "NWChemInputDataManager"
+                        }
+                    ],
+                    "executableName": "nwchem",
+                    "name": "nwchem_frequency.inp",
+                    "rendered": " start nwchem\n title \"Test\"\n charge 0\n geometry units au noautosym\n Si     0.000000000    0.000000000    0.000000000 \nSi     1.116306745    0.789348070    1.933500000 \n end\n basis\n   * library 6-31G\n end\n dft\n xc B3LYP\n mult 1\n end\n driver\n maxiter 256\n inhess 1\n print default\n end\n # Uncomment the following line to perform a geometry optimization before the frequency calculation\n # task dft optimize\n task dft freq\n",
+                    "schemaVersion": "2022.8.16"
+                }
+            ]
+        }
+    ]
+}