Update yaml files for test_protocols.py and test_wannier90.py

npaulish · Apr 26, 2024 · 358e15e · 358e15e
1 parent 4feda1a
commit 358e15e
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diff --git a/...workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90BandsWorkChain_.yml b/...workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90BandsWorkChain_.yml
@@ -1,12 +1,14 @@
 kpoints_distance: 0.2
 kpoints_force_parity: false
+max_iterations: 5
 pw:
   code: test.quantumespresso.pw@localhost
   metadata:
     options:
       max_wallclock_seconds: 43200
       resources:
         num_machines: 1
+        num_mpiprocs_per_machine: 1
       withmpi: true
   parameters:
     CONTROL:

diff --git a/...kflows/protocols/test_protocols/test_overrides_overrides0_Wannier90OpenGridWorkChain_.yml b/...kflows/protocols/test_protocols/test_overrides_overrides0_Wannier90OpenGridWorkChain_.yml
@@ -1,12 +1,14 @@
 kpoints_distance: 0.2
 kpoints_force_parity: false
+max_iterations: 5
 pw:
   code: test.quantumespresso.pw@localhost
   metadata:
     options:
       max_wallclock_seconds: 43200
       resources:
         num_machines: 1
+        num_mpiprocs_per_machine: 1
       withmpi: true
   parameters:
     CONTROL:

diff --git a/...kflows/protocols/test_protocols/test_overrides_overrides0_Wannier90OptimizeWorkChain_.yml b/...kflows/protocols/test_protocols/test_overrides_overrides0_Wannier90OptimizeWorkChain_.yml
@@ -1,12 +1,14 @@
 kpoints_distance: 0.2
 kpoints_force_parity: false
+max_iterations: 5
 pw:
   code: test.quantumespresso.pw@localhost
   metadata:
     options:
       max_wallclock_seconds: 43200
       resources:
         num_machines: 1
+        num_mpiprocs_per_machine: 1
       withmpi: true
   parameters:
     CONTROL:

diff --git a/tests/workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90WorkChain_.yml b/tests/workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90WorkChain_.yml
@@ -1,12 +1,14 @@
 kpoints_distance: 0.2
 kpoints_force_parity: false
+max_iterations: 5
 pw:
   code: test.quantumespresso.pw@localhost
   metadata:
     options:
       max_wallclock_seconds: 43200
       resources:
         num_machines: 1
+        num_mpiprocs_per_machine: 1
       withmpi: true
   parameters:
     CONTROL:

diff --git a/...workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90BandsWorkChain_.yml b/...workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90BandsWorkChain_.yml
@@ -1,12 +1,14 @@
 kpoints: 1331 kpts
 kpoints_force_parity: false
+max_iterations: 5
 pw:
   code: test.quantumespresso.pw@localhost
   metadata:
     options:
       max_wallclock_seconds: 43200
       resources:
         num_machines: 1
+        num_mpiprocs_per_machine: 1
       withmpi: true
   parallelization:
     npool: 8

diff --git a/...kflows/protocols/test_protocols/test_overrides_overrides1_Wannier90OpenGridWorkChain_.yml b/...kflows/protocols/test_protocols/test_overrides_overrides1_Wannier90OpenGridWorkChain_.yml
@@ -1,12 +1,14 @@
 kpoints_distance: 0.2
 kpoints_force_parity: false
+max_iterations: 5
 pw:
   code: test.quantumespresso.pw@localhost
   metadata:
     options:
       max_wallclock_seconds: 43200
       resources:
         num_machines: 1
+        num_mpiprocs_per_machine: 1
       withmpi: true
   parallelization:
     npool: 8

diff --git a/...kflows/protocols/test_protocols/test_overrides_overrides1_Wannier90OptimizeWorkChain_.yml b/...kflows/protocols/test_protocols/test_overrides_overrides1_Wannier90OptimizeWorkChain_.yml
@@ -1,12 +1,14 @@
 kpoints: 1331 kpts
 kpoints_force_parity: false
+max_iterations: 5
 pw:
   code: test.quantumespresso.pw@localhost
   metadata:
     options:
       max_wallclock_seconds: 43200
       resources:
         num_machines: 1
+        num_mpiprocs_per_machine: 1
       withmpi: true
   parallelization:
     npool: 8

diff --git a/tests/workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90WorkChain_.yml b/tests/workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90WorkChain_.yml
@@ -1,12 +1,14 @@
 kpoints: 1331 kpts
 kpoints_force_parity: false
+max_iterations: 5
 pw:
   code: test.quantumespresso.pw@localhost
   metadata:
     options:
       max_wallclock_seconds: 43200
       resources:
         num_machines: 1
+        num_mpiprocs_per_machine: 1
       withmpi: true
   parallelization:
     npool: 8

diff --git a/...workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90BandsWorkChain_.yml b/...workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90BandsWorkChain_.yml
@@ -1,12 +1,14 @@
 kpoints: 1331 kpts
 kpoints_force_parity: false
+max_iterations: 5
 pw:
   code: test.quantumespresso.pw@localhost
   metadata:
     options:
       max_wallclock_seconds: 43200
       resources:
         num_machines: 1
+        num_mpiprocs_per_machine: 1
       withmpi: true
   parameters:
     CONTROL:

diff --git a/...kflows/protocols/test_protocols/test_overrides_overrides5_Wannier90OpenGridWorkChain_.yml b/...kflows/protocols/test_protocols/test_overrides_overrides5_Wannier90OpenGridWorkChain_.yml
@@ -1,12 +1,14 @@
 kpoints_distance: 0.2
 kpoints_force_parity: false
+max_iterations: 5
 pw:
   code: test.quantumespresso.pw@localhost
   metadata:
     options:
       max_wallclock_seconds: 43200
       resources:
         num_machines: 1
+        num_mpiprocs_per_machine: 1
       withmpi: true
   parameters:
     CONTROL:

diff --git a/...kflows/protocols/test_protocols/test_overrides_overrides5_Wannier90OptimizeWorkChain_.yml b/...kflows/protocols/test_protocols/test_overrides_overrides5_Wannier90OptimizeWorkChain_.yml
@@ -1,12 +1,14 @@
 kpoints: 1331 kpts
 kpoints_force_parity: false
+max_iterations: 5
 pw:
   code: test.quantumespresso.pw@localhost
   metadata:
     options:
       max_wallclock_seconds: 43200
       resources:
         num_machines: 1
+        num_mpiprocs_per_machine: 1
       withmpi: true
   parameters:
     CONTROL:

diff --git a/tests/workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90WorkChain_.yml b/tests/workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90WorkChain_.yml
@@ -1,12 +1,14 @@
 kpoints: 1331 kpts
 kpoints_force_parity: false
+max_iterations: 5
 pw:
   code: test.quantumespresso.pw@localhost
   metadata:
     options:
       max_wallclock_seconds: 43200
       resources:
         num_machines: 1
+        num_mpiprocs_per_machine: 1
       withmpi: true
   parameters:
     CONTROL:

diff --git a/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_BaTiO3_.yml b/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_BaTiO3_.yml
@@ -2,13 +2,15 @@ clean_workdir: false
 nscf:
   kpoints: 512 kpts
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
       options:
         max_wallclock_seconds: 43200
         resources:
           num_machines: 1
+          num_mpiprocs_per_machine: 1
         withmpi: true
     parameters:
       CONTROL:
@@ -61,13 +63,15 @@ pw2wannier90:
 scf:
   kpoints_distance: 0.2
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
       options:
         max_wallclock_seconds: 43200
         resources:
           num_machines: 1
+          num_mpiprocs_per_machine: 1
         withmpi: true
     parameters:
       CONTROL:

diff --git a/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_GaAs_.yml b/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_GaAs_.yml
@@ -2,13 +2,15 @@ clean_workdir: false
 nscf:
   kpoints: 1000 kpts
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
       options:
         max_wallclock_seconds: 43200
         resources:
           num_machines: 1
+          num_mpiprocs_per_machine: 1
         withmpi: true
     parameters:
       CONTROL:
@@ -57,13 +59,15 @@ pw2wannier90:
 scf:
   kpoints_distance: 0.2
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
       options:
         max_wallclock_seconds: 43200
         resources:
           num_machines: 1
+          num_mpiprocs_per_machine: 1
         withmpi: true
     parameters:
       CONTROL:

diff --git a/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_H2O_.yml b/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_H2O_.yml
@@ -2,13 +2,15 @@ clean_workdir: false
 nscf:
   kpoints: 216 kpts
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
       options:
         max_wallclock_seconds: 43200
         resources:
           num_machines: 1
+          num_mpiprocs_per_machine: 1
         withmpi: true
     parameters:
       CONTROL:
@@ -51,13 +53,15 @@ pw2wannier90:
 scf:
   kpoints_distance: 0.2
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
       options:
         max_wallclock_seconds: 43200
         resources:
           num_machines: 1
+          num_mpiprocs_per_machine: 1
         withmpi: true
     parameters:
       CONTROL:

diff --git a/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_Si_.yml b/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_Si_.yml
@@ -2,13 +2,15 @@ clean_workdir: false
 nscf:
   kpoints: 1331 kpts
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
       options:
         max_wallclock_seconds: 43200
         resources:
           num_machines: 1
+          num_mpiprocs_per_machine: 1
         withmpi: true
     parameters:
       CONTROL:
@@ -50,13 +52,15 @@ pw2wannier90:
 scf:
   kpoints_distance: 0.2
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
       options:
         max_wallclock_seconds: 43200
         resources:
           num_machines: 1
+          num_mpiprocs_per_machine: 1
         withmpi: true
     parameters:
       CONTROL:

diff --git a/tests/workflows/protocols/test_wannier90/test_force_parity.yml b/tests/workflows/protocols/test_wannier90/test_force_parity.yml
@@ -2,13 +2,15 @@ clean_workdir: false
 nscf:
   kpoints: 1728 kpts
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
       options:
         max_wallclock_seconds: 43200
         resources:
           num_machines: 1
+          num_mpiprocs_per_machine: 1
         withmpi: true
     parameters:
       CONTROL:
@@ -63,13 +65,15 @@ pw2wannier90:
 scf:
   kpoints_distance: 0.2
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
       options:
         max_wallclock_seconds: 43200
         resources:
           num_machines: 1
+          num_mpiprocs_per_machine: 1
         withmpi: true
     parameters:
       CONTROL:

diff --git a/tests/workflows/protocols/test_wannier90/test_scdm_BaTiO3_.yml b/tests/workflows/protocols/test_wannier90/test_scdm_BaTiO3_.yml
@@ -2,13 +2,15 @@ clean_workdir: false
 nscf:
   kpoints: 512 kpts
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
       options:
         max_wallclock_seconds: 43200
         resources:
           num_machines: 1
+          num_mpiprocs_per_machine: 1
         withmpi: true
     parameters:
       CONTROL:
@@ -65,13 +67,15 @@ pw2wannier90:
 scf:
   kpoints_distance: 0.2
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
       options:
         max_wallclock_seconds: 43200
         resources:
           num_machines: 1
+          num_mpiprocs_per_machine: 1
         withmpi: true
     parameters:
       CONTROL: