Merge pull request #118 from Exabyte-io/feat/SOF-7190

SOF-7190: add molecular dynamics flavor to qe pw.x

assets/espresso/pw_md.j2.in

@@ -0,0 +1,49 @@
+{% if subworkflowContext.MATERIAL_INDEX %}
+{%- set input = input.perMaterial[subworkflowContext.MATERIAL_INDEX] -%}
+{% endif -%}
+&control
+    calculation = 'md'
+    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 %}
+!   1 a.u. = 0.048378 fs, 20 a.u. ~ 1 fs, dt unit is different in pw.x and cp.x
+    dt = 20
+    nstep = 100
+/
+
+&system
+    ibrav = {{ input.IBRAV }}
+    nat = {{ input.NAT }}
+    ntyp = {{ input.NTYP }}
+    ecutwfc = {{ cutoffs.wavefunction }}
+    ecutrho = {{ cutoffs.density }}
+    nosym = .true.
+/
+
+&electrons
+    conv_thr = 1e-8
+/
+
+&ions
+    pot_extrapolation = 'second-order'
+    wfc_extrapolation = 'second-order'
+    ion_temperature = 'initial'
+    tempw = 300
+/
+
+ATOMIC_SPECIES
+{{ input.ATOMIC_SPECIES }}
+
+ATOMIC_POSITIONS crystal
+{{ input.ATOMIC_POSITIONS }}
+
+CELL_PARAMETERS angstrom
+{{ input.CELL_PARAMETERS }}
+
+K_POINTS gamma

executables/espresso/pw.x.yml

@@ -276,3 +276,21 @@ flavors:
       - convergence_electronic
     applicationName: espresso
     executableName: pw.x
+
+  pw_md:
+    input:
+      - name: pw_md.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

templates/espresso/pw.x.yml

@@ -130,3 +130,13 @@
     - name: HubbardContextManagerLegacy
   applicationName: espresso
   executableName: pw.x
+
+- content: !readFile 'assets/espresso/pw_md.j2.in'
+  name: pw_md.in
+  contextProviders:
+    - name: QEPWXInputDataManager
+    - name: PlanewaveCutoffDataManager
+# TODO: integrate IonDynamicsContextProvider, timeStep unit is different in cp.x
+# pw.x md calculation, also there seems to be no effective electron mass in pw.x
+  applicationName: espresso
+  executableName: pw.x