Merge pull request #81 from Exabyte-io/feat/SOF-6631

feat/SOF-6631: add hp.x to the web interface

assets/espresso/hp.j2.in

@@ -0,0 +1,7 @@
+&inputhp
+    prefix = '__prefix__'
+    outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
+    {% for d in qgrid.dimensions -%}
+    nq{{ loop.index }} = {{ d }}
+    {% endfor %}
+/

assets/espresso/pw_scf_dft_u.j2.in

@@ -0,0 +1,45 @@
+{% if subworkflowContext.MATERIAL_INDEX %}
+{%- set input = input.perMaterial[subworkflowContext.MATERIAL_INDEX] -%}
+{% endif -%}
+&CONTROL
+    calculation = 'scf'
+    title = ''
+    verbosity = 'low'
+    restart_mode = '{{ input.RESTART_MODE }}'
+    wf_collect = .true.
+    tstress = .true.
+    tprnfor = .true.
+    outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
+    wfcdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
+    prefix = '__prefix__'
+    pseudo_dir = {% raw %}'{{ JOB_WORK_DIR }}/pseudo'{% endraw %}
+/
+&SYSTEM
+    ibrav = {{ input.IBRAV }}
+    nat = {{ input.NAT }}
+    ntyp = {{ input.NTYP }}
+    ecutwfc = {{ cutoffs.wavefunction }}
+    ecutrho = {{ cutoffs.density }}
+    occupations = 'fixed'
+/
+&ELECTRONS
+    diagonalization = 'david'
+    diago_david_ndim = 4
+    diago_full_acc = .true.
+    mixing_beta = 0.3
+    startingwfc = 'atomic+random'
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+{{ input.ATOMIC_SPECIES }}
+ATOMIC_POSITIONS crystal
+{{ input.ATOMIC_POSITIONS }}
+CELL_PARAMETERS angstrom
+{{ input.CELL_PARAMETERS }}
+K_POINTS automatic
+{% for d in kgrid.dimensions %}{{d}} {% endfor %}{% for s in kgrid.shifts %}{{s}} {% endfor %}
+HUBBARD {ortho-atomic}
+{% for row in hubbard %}U {{ row.atomicSpecies }}-{{ row.atomicOrbital }} {{ row.hubbardUValue }} {% endfor %}

executables/espresso/hp.x.yml

@@ -0,0 +1,15 @@
+monitors:
+  - standard_output
+results: []
+flavors:
+  hp:
+    input:
+      - name: hp.in
+    results: []
+    monitors:
+      - standard_output
+    applicationName: espresso
+    executableName: hp.x
+supportedApplicationVersions:
+  - '7.0'
+  - '7.2'

executables/espresso/pw.x.yml

@@ -76,6 +76,26 @@ flavors:
     applicationName: espresso
     executableName: pw.x
 
+  pw_scf_dft_u:
+    input:
+      - name: pw_scf_dft_u.in
+    results:
+      - atomic_forces
+      - band_gaps
+      - fermi_energy
+      - pressure
+      - stress_tensor
+      - total_energy
+      - total_energy_contributions
+      - total_force
+    monitors:
+      - standard_output
+      - convergence_electronic
+    applicationName: espresso
+    executableName: pw.x
+    supportedApplicationVersions:
+      - '7.2'
+
   pw_esm:
     input:
       - name: pw_esm.in

executables/tree.yml

@@ -11,6 +11,7 @@ espresso:
   projwfc.x: !include 'executables/espresso/projwfc.x.yml'
   pw.x: !include 'executables/espresso/pw.x.yml'
   q2r.x: !include 'executables/espresso/q2r.x.yml'
+  hp.x: !include 'executables/espresso/hp.x.yml'
 jupyterLab:
   jupyter: !include 'executables/jupyterLab/jupyter.yml'
 exabyteml:

templates/espresso/hp.x.yml

@@ -0,0 +1,6 @@
+- content: !readFile 'assets/espresso/hp.j2.in'
+  name: hp.in
+  contextProviders:
+    - name: QGridFormDataManager
+  applicationName: espresso
+  executableName: hp.x

templates/espresso/pw.x.yml

@@ -89,3 +89,13 @@
     - name: PlanewaveCutoffDataManager
   applicationName: espresso
   executableName: pw.x
+
+- content: !readFile 'assets/espresso/pw_scf_dft_u.j2.in'
+  name: pw_scf_dft_u.in
+  contextProviders:
+    - name: KGridFormDataManager
+    - name: QEPWXInputDataManager
+    - name: PlanewaveCutoffDataManager
+    - name: HubbardContextManager
+  applicationName: espresso
+  executableName: pw.x

templates/templates.yml

@@ -11,6 +11,7 @@
 - !include 'templates/espresso/projwfc.x.yml'
 - !include 'templates/espresso/pw.x.yml'
 - !include 'templates/espresso/q2r.x.yml'
+- !include 'templates/espresso/hp.x.yml'
 # jupyterLab
 - !include 'templates/jupyterLab/jupyter.yml'
 # nwchem