Feature/SOF-7778 Update: separate average ESP as WF

assets/workflows/subworkflows/categories.yml

@@ -53,6 +53,17 @@ entities:
       - total_energy
       - total_energy_contributions
       - total_force
+  - filename: espresso/average_electrostatic_potential.json
+    categories:
+      - atomic_forces
+      - average_potential_profile
+      - espresso
+      - fermi_energy
+      - pressure
+      - stress_tensor
+      - total_energy
+      - total_energy_contributions
+      - total_force
   - filename: espresso/band_gap_hse_dos.json
     categories:
       - atomic_forces

assets/workflows/subworkflows/espresso/average_electrostatic_potential.yml

@@ -0,0 +1,29 @@
+application:
+  name: espresso
+  version: "6.3"
+method:
+  name: PseudopotentialMethod
+model:
+  name: DFTModel
+name: Average Electrostatic Potential
+units:
+  - config:
+      execName: pw.x
+      flavorName: pw_scf
+      name: pw_scf
+    type: executionBuilder
+  - config:
+      execName: pp.x
+      flavorName: pp_electrostatic_potential
+      name: Electrostatic Potential (ESP)
+    type: executionBuilder
+  - config:
+      execName: average.x
+      flavorName: average_potential
+      name: average ESP
+      flowchartId: average-electrostatic-potential
+    type: executionBuilder
+    attributes:
+      results:
+        - name: average_potential_profile
+

assets/workflows/workflows/categories.yml

@@ -31,6 +31,17 @@ categories:
     - shell
     - vasp
 entities:
+  - filename: espresso/average_electrostatic_potential.json
+    categories:
+      - atomic_forces
+      - average_potential_profile
+      - espresso
+      - fermi_energy
+      - pressure
+      - stress_tensor
+      - total_energy
+      - total_energy_contributions
+      - total_force
   - filename: espresso/band_gap_dos_hse.json
     categories:
       - atomic_forces

assets/workflows/workflows/espresso/average_electrostatic_potential.yml

@@ -0,0 +1,5 @@
+name: Average Electrostatic Potential
+units:
+  - name: average_electrostatic_potential
+    type: subworkflow
+

data/workflows/subworkflows/espresso/average_electrostatic_potential.json

@@ -0,0 +1,277 @@
+{
+    "_id": "7f2f8a38-c3bd-5aa9-b3b0-2c367287dd60",
+    "name": "Average Electrostatic Potential",
+    "application": {
+        "name": "espresso"
+    },
+    "properties": [
+        "atomic_forces",
+        "fermi_energy",
+        "pressure",
+        "stress_tensor",
+        "total_energy",
+        "total_energy_contributions",
+        "total_force",
+        "average_potential_profile"
+    ],
+    "model": {
+        "type": "dft",
+        "subtype": "gga",
+        "method": {
+            "type": "pseudopotential",
+            "subtype": "us",
+            "data": {}
+        },
+        "functional": {
+            "slug": "pbe"
+        },
+        "refiners": [],
+        "modifiers": []
+    },
+    "units": [
+        {
+            "type": "execution",
+            "name": "pw_scf",
+            "head": true,
+            "results": [
+                {
+                    "name": "atomic_forces"
+                },
+                {
+                    "name": "fermi_energy"
+                },
+                {
+                    "name": "pressure"
+                },
+                {
+                    "name": "stress_tensor"
+                },
+                {
+                    "name": "total_energy"
+                },
+                {
+                    "name": "total_energy_contributions"
+                },
+                {
+                    "name": "total_force"
+                }
+            ],
+            "monitors": [
+                {
+                    "name": "standard_output"
+                },
+                {
+                    "name": "convergence_electronic"
+                }
+            ],
+            "flowchartId": "9fc7a088-5533-5f70-bb33-f676ec65f565",
+            "preProcessors": [],
+            "postProcessors": [],
+            "application": {
+                "name": "espresso",
+                "shortName": "qe",
+                "summary": "Quantum ESPRESSO",
+                "build": "GNU",
+                "hasAdvancedComputeOptions": true,
+                "isDefault": true,
+                "version": "6.3",
+                "schemaVersion": "2022.8.16"
+            },
+            "executable": {
+                "hasAdvancedComputeOptions": true,
+                "isDefault": true,
+                "monitors": [
+                    "standard_output",
+                    "convergence_ionic",
+                    "convergence_electronic"
+                ],
+                "postProcessors": [
+                    "remove_non_zero_weight_kpoints"
+                ],
+                "name": "pw.x",
+                "schemaVersion": "2022.8.16"
+            },
+            "flavor": {
+                "applicationName": "espresso",
+                "executableName": "pw.x",
+                "input": [
+                    {
+                        "name": "pw_scf.in"
+                    }
+                ],
+                "isDefault": true,
+                "monitors": [
+                    "standard_output",
+                    "convergence_electronic"
+                ],
+                "results": [
+                    "atomic_forces",
+                    "fermi_energy",
+                    "pressure",
+                    "stress_tensor",
+                    "total_energy",
+                    "total_energy_contributions",
+                    "total_force"
+                ],
+                "name": "pw_scf",
+                "schemaVersion": "2022.8.16"
+            },
+            "status": "idle",
+            "statusTrack": [],
+            "tags": [],
+            "input": [
+                {
+                    "applicationName": "espresso",
+                    "content": "{% if subworkflowContext.MATERIAL_INDEX %}\n{%- set input = input.perMaterial[subworkflowContext.MATERIAL_INDEX] -%}\n{% endif -%}\n&CONTROL\n    calculation = 'scf'\n    title = ''\n    verbosity = 'low'\n    restart_mode = '{{ input.RESTART_MODE }}'\n    wf_collect = .true.\n    tstress = .true.\n    tprnfor = .true.\n    outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}\n    wfcdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}\n    prefix = '__prefix__'\n    pseudo_dir = {% raw %}'{{ JOB_WORK_DIR }}/pseudo'{% endraw %}\n/\n&SYSTEM\n    ibrav = {{ input.IBRAV }}\n    nat = {{ input.NAT }}\n    ntyp = {{ input.NTYP }}\n    ecutwfc = {{ cutoffs.wavefunction }}\n    ecutrho = {{ cutoffs.density }}\n    occupations = 'smearing'\n    degauss = 0.005\n/\n&ELECTRONS\n    diagonalization = 'david'\n    diago_david_ndim = 4\n    diago_full_acc = .true.\n    mixing_beta = 0.3\n    startingwfc = 'atomic+random'\n/\n&IONS\n/\n&CELL\n/\nATOMIC_SPECIES\n{{ input.ATOMIC_SPECIES }}\nATOMIC_POSITIONS crystal\n{{ input.ATOMIC_POSITIONS }}\nCELL_PARAMETERS angstrom\n{{ input.CELL_PARAMETERS }}\nK_POINTS automatic\n{% for d in kgrid.dimensions %}{{d}} {% endfor %}{% for s in kgrid.shifts %}{{s}} {% endfor %}\n",
+                    "contextProviders": [
+                        {
+                            "name": "KGridFormDataManager"
+                        },
+                        {
+                            "name": "QEPWXInputDataManager"
+                        },
+                        {
+                            "name": "PlanewaveCutoffDataManager"
+                        }
+                    ],
+                    "executableName": "pw.x",
+                    "name": "pw_scf.in",
+                    "rendered": "&CONTROL\n    calculation = 'scf'\n    title = ''\n    verbosity = 'low'\n    restart_mode = 'from_scratch'\n    wf_collect = .true.\n    tstress = .true.\n    tprnfor = .true.\n    outdir = '{{ JOB_WORK_DIR }}/outdir'\n    wfcdir = '{{ JOB_WORK_DIR }}/outdir'\n    prefix = '__prefix__'\n    pseudo_dir = '{{ JOB_WORK_DIR }}/pseudo'\n/\n&SYSTEM\n    ibrav = 0\n    nat = 2\n    ntyp = 1\n    ecutwfc = 40\n    ecutrho = 200\n    occupations = 'smearing'\n    degauss = 0.005\n/\n&ELECTRONS\n    diagonalization = 'david'\n    diago_david_ndim = 4\n    diago_full_acc = .true.\n    mixing_beta = 0.3\n    startingwfc = 'atomic+random'\n/\n&IONS\n/\n&CELL\n/\nATOMIC_SPECIES\nSi 28.0855 \nATOMIC_POSITIONS crystal\nSi     0.000000000    0.000000000    0.000000000 \nSi     0.250000000    0.250000000    0.250000000 \nCELL_PARAMETERS angstrom\n3.348920236 0.000000000 1.933500000\n1.116306745 3.157392278 1.933500000\n0.000000000 0.000000000 3.867000000\nK_POINTS automatic\n2 2 2 0 0 0 \n",
+                    "schemaVersion": "2022.8.16"
+                }
+            ],
+            "next": "9ed927b1-3d84-5730-a6a8-1b1cfba39bde"
+        },
+        {
+            "type": "execution",
+            "name": "Electrostatic Potential (ESP)",
+            "head": false,
+            "results": [],
+            "monitors": [
+                {
+                    "name": "standard_output"
+                }
+            ],
+            "flowchartId": "9ed927b1-3d84-5730-a6a8-1b1cfba39bde",
+            "preProcessors": [],
+            "postProcessors": [],
+            "application": {
+                "name": "espresso",
+                "shortName": "qe",
+                "summary": "Quantum ESPRESSO",
+                "build": "GNU",
+                "hasAdvancedComputeOptions": true,
+                "isDefault": true,
+                "version": "6.3",
+                "schemaVersion": "2022.8.16"
+            },
+            "executable": {
+                "monitors": [
+                    "standard_output"
+                ],
+                "name": "pp.x",
+                "schemaVersion": "2022.8.16",
+                "isDefault": false
+            },
+            "flavor": {
+                "applicationName": "espresso",
+                "executableName": "pp.x",
+                "input": [
+                    {
+                        "name": "pp_electrostatic_potential.in"
+                    }
+                ],
+                "monitors": [
+                    "standard_output"
+                ],
+                "results": [],
+                "name": "pp_electrostatic_potential",
+                "schemaVersion": "2022.8.16",
+                "isDefault": false
+            },
+            "status": "idle",
+            "statusTrack": [],
+            "tags": [],
+            "input": [
+                {
+                    "applicationName": "espresso",
+                    "content": "&INPUTPP\n    outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}\n    prefix = '__prefix__'\n    filplot = 'pp.dat'\n    plot_num = 11\n/\n",
+                    "contextProviders": [],
+                    "executableName": "pp.x",
+                    "name": "pp_electrostatic_potential.in",
+                    "rendered": "&INPUTPP\n    outdir = '{{ JOB_WORK_DIR }}/outdir'\n    prefix = '__prefix__'\n    filplot = 'pp.dat'\n    plot_num = 11\n/\n",
+                    "schemaVersion": "2022.8.16"
+                }
+            ],
+            "next": "average-electrostatic-potential"
+        },
+        {
+            "type": "execution",
+            "name": "average ESP",
+            "head": false,
+            "results": [
+                {
+                    "name": "average_potential_profile"
+                }
+            ],
+            "monitors": [
+                {
+                    "name": "standard_output"
+                }
+            ],
+            "flowchartId": "average-electrostatic-potential",
+            "preProcessors": [],
+            "postProcessors": [],
+            "application": {
+                "name": "espresso",
+                "shortName": "qe",
+                "summary": "Quantum ESPRESSO",
+                "build": "GNU",
+                "hasAdvancedComputeOptions": true,
+                "isDefault": true,
+                "version": "6.3",
+                "schemaVersion": "2022.8.16"
+            },
+            "executable": {
+                "monitors": [
+                    "standard_output"
+                ],
+                "name": "average.x",
+                "schemaVersion": "2022.8.16",
+                "isDefault": false
+            },
+            "flavor": {
+                "applicationName": "espresso",
+                "executableName": "average.x",
+                "input": [
+                    {
+                        "name": "average.in"
+                    }
+                ],
+                "monitors": [
+                    "standard_output"
+                ],
+                "results": [
+                    "average_potential_profile"
+                ],
+                "name": "average_potential",
+                "schemaVersion": "2022.8.16",
+                "isDefault": false
+            },
+            "status": "idle",
+            "statusTrack": [],
+            "tags": [],
+            "input": [
+                {
+                    "applicationName": "espresso",
+                    "content": "1\npp.dat\n1.0\n3000\n3\n3.0000\n",
+                    "contextProviders": [],
+                    "executableName": "average.x",
+                    "name": "average.in",
+                    "rendered": "1\npp.dat\n1.0\n3000\n3\n3.0000\n",
+                    "schemaVersion": "2022.8.16"
+                }
+            ]
+        }
+    ]
+}