From 358e15e62197ee170c608761273f6003613f7a41 Mon Sep 17 00:00:00 2001 From: npaulish Date: Fri, 26 Apr 2024 17:55:19 +0200 Subject: [PATCH] Update yaml files for `test_protocols.py` and `test_wannier90.py` --- .../test_overrides_overrides0_Wannier90BandsWorkChain_.yml | 2 ++ .../test_overrides_overrides0_Wannier90OpenGridWorkChain_.yml | 2 ++ .../test_overrides_overrides0_Wannier90OptimizeWorkChain_.yml | 2 ++ .../test_overrides_overrides0_Wannier90WorkChain_.yml | 2 ++ .../test_overrides_overrides1_Wannier90BandsWorkChain_.yml | 2 ++ .../test_overrides_overrides1_Wannier90OpenGridWorkChain_.yml | 2 ++ .../test_overrides_overrides1_Wannier90OptimizeWorkChain_.yml | 2 ++ .../test_overrides_overrides1_Wannier90WorkChain_.yml | 2 ++ .../test_overrides_overrides5_Wannier90BandsWorkChain_.yml | 2 ++ .../test_overrides_overrides5_Wannier90OpenGridWorkChain_.yml | 2 ++ .../test_overrides_overrides5_Wannier90OptimizeWorkChain_.yml | 2 ++ .../test_overrides_overrides5_Wannier90WorkChain_.yml | 2 ++ .../test_wannier90/test_atomic_projectors_qe_BaTiO3_.yml | 4 ++++ .../test_wannier90/test_atomic_projectors_qe_GaAs_.yml | 4 ++++ .../test_wannier90/test_atomic_projectors_qe_H2O_.yml | 4 ++++ .../test_wannier90/test_atomic_projectors_qe_Si_.yml | 4 ++++ .../workflows/protocols/test_wannier90/test_force_parity.yml | 4 ++++ .../workflows/protocols/test_wannier90/test_scdm_BaTiO3_.yml | 4 ++++ tests/workflows/protocols/test_wannier90/test_scdm_GaAs_.yml | 4 ++++ tests/workflows/protocols/test_wannier90/test_scdm_H2O_.yml | 4 ++++ tests/workflows/protocols/test_wannier90/test_scdm_Si_.yml | 4 ++++ .../protocols/test_wannier90/test_spin_orbit_BaTiO3_.yml | 4 ++++ .../protocols/test_wannier90/test_spin_orbit_GaAs_.yml | 4 ++++ .../protocols/test_wannier90/test_spin_orbit_H2O_.yml | 4 ++++ .../protocols/test_wannier90/test_spin_orbit_Si_.yml | 4 ++++ 25 files changed, 76 insertions(+) diff --git a/tests/workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90BandsWorkChain_.yml b/tests/workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90BandsWorkChain_.yml index 7ec2344..54ad73d 100644 --- a/tests/workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90BandsWorkChain_.yml +++ b/tests/workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90BandsWorkChain_.yml @@ -1,5 +1,6 @@ kpoints_distance: 0.2 kpoints_force_parity: false +max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -7,6 +8,7 @@ pw: 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_Wannier90OpenGridWorkChain_.yml b/tests/workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90OpenGridWorkChain_.yml index 22b6756..440e65e 100644 --- a/tests/workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90OpenGridWorkChain_.yml +++ b/tests/workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90OpenGridWorkChain_.yml @@ -1,5 +1,6 @@ kpoints_distance: 0.2 kpoints_force_parity: false +max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -7,6 +8,7 @@ pw: 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_Wannier90OptimizeWorkChain_.yml b/tests/workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90OptimizeWorkChain_.yml index 7ec2344..54ad73d 100644 --- a/tests/workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90OptimizeWorkChain_.yml +++ b/tests/workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90OptimizeWorkChain_.yml @@ -1,5 +1,6 @@ kpoints_distance: 0.2 kpoints_force_parity: false +max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -7,6 +8,7 @@ pw: 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 index 7ec2344..54ad73d 100644 --- a/tests/workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90WorkChain_.yml +++ b/tests/workflows/protocols/test_protocols/test_overrides_overrides0_Wannier90WorkChain_.yml @@ -1,5 +1,6 @@ kpoints_distance: 0.2 kpoints_force_parity: false +max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -7,6 +8,7 @@ pw: 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_overrides1_Wannier90BandsWorkChain_.yml b/tests/workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90BandsWorkChain_.yml index a23dff5..16365d9 100644 --- a/tests/workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90BandsWorkChain_.yml +++ b/tests/workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90BandsWorkChain_.yml @@ -1,5 +1,6 @@ kpoints: 1331 kpts kpoints_force_parity: false +max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -7,6 +8,7 @@ pw: 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_Wannier90OpenGridWorkChain_.yml b/tests/workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90OpenGridWorkChain_.yml index 1aa6be5..a3882bc 100644 --- a/tests/workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90OpenGridWorkChain_.yml +++ b/tests/workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90OpenGridWorkChain_.yml @@ -1,5 +1,6 @@ kpoints_distance: 0.2 kpoints_force_parity: false +max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -7,6 +8,7 @@ pw: 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_Wannier90OptimizeWorkChain_.yml b/tests/workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90OptimizeWorkChain_.yml index a23dff5..16365d9 100644 --- a/tests/workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90OptimizeWorkChain_.yml +++ b/tests/workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90OptimizeWorkChain_.yml @@ -1,5 +1,6 @@ kpoints: 1331 kpts kpoints_force_parity: false +max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -7,6 +8,7 @@ pw: 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 index a23dff5..16365d9 100644 --- a/tests/workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90WorkChain_.yml +++ b/tests/workflows/protocols/test_protocols/test_overrides_overrides1_Wannier90WorkChain_.yml @@ -1,5 +1,6 @@ kpoints: 1331 kpts kpoints_force_parity: false +max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -7,6 +8,7 @@ pw: 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_overrides5_Wannier90BandsWorkChain_.yml b/tests/workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90BandsWorkChain_.yml index 7fe4d8d..db206df 100644 --- a/tests/workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90BandsWorkChain_.yml +++ b/tests/workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90BandsWorkChain_.yml @@ -1,5 +1,6 @@ kpoints: 1331 kpts kpoints_force_parity: false +max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -7,6 +8,7 @@ pw: 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_Wannier90OpenGridWorkChain_.yml b/tests/workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90OpenGridWorkChain_.yml index 87797b0..14751d0 100644 --- a/tests/workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90OpenGridWorkChain_.yml +++ b/tests/workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90OpenGridWorkChain_.yml @@ -1,5 +1,6 @@ kpoints_distance: 0.2 kpoints_force_parity: false +max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -7,6 +8,7 @@ pw: 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_Wannier90OptimizeWorkChain_.yml b/tests/workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90OptimizeWorkChain_.yml index 7fe4d8d..db206df 100644 --- a/tests/workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90OptimizeWorkChain_.yml +++ b/tests/workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90OptimizeWorkChain_.yml @@ -1,5 +1,6 @@ kpoints: 1331 kpts kpoints_force_parity: false +max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -7,6 +8,7 @@ pw: 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 index 7fe4d8d..db206df 100644 --- a/tests/workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90WorkChain_.yml +++ b/tests/workflows/protocols/test_protocols/test_overrides_overrides5_Wannier90WorkChain_.yml @@ -1,5 +1,6 @@ kpoints: 1331 kpts kpoints_force_parity: false +max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -7,6 +8,7 @@ pw: 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 index fb6695e..9467c8a 100644 --- a/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_BaTiO3_.yml +++ b/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_BaTiO3_.yml @@ -2,6 +2,7 @@ clean_workdir: false nscf: kpoints: 512 kpts kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -9,6 +10,7 @@ nscf: max_wallclock_seconds: 43200 resources: num_machines: 1 + num_mpiprocs_per_machine: 1 withmpi: true parameters: CONTROL: @@ -61,6 +63,7 @@ pw2wannier90: scf: kpoints_distance: 0.2 kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -68,6 +71,7 @@ scf: 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 index ee4b03e..f589482 100644 --- a/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_GaAs_.yml +++ b/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_GaAs_.yml @@ -2,6 +2,7 @@ clean_workdir: false nscf: kpoints: 1000 kpts kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -9,6 +10,7 @@ nscf: max_wallclock_seconds: 43200 resources: num_machines: 1 + num_mpiprocs_per_machine: 1 withmpi: true parameters: CONTROL: @@ -57,6 +59,7 @@ pw2wannier90: scf: kpoints_distance: 0.2 kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -64,6 +67,7 @@ scf: 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 index d0271dc..3feac7b 100644 --- a/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_H2O_.yml +++ b/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_H2O_.yml @@ -2,6 +2,7 @@ clean_workdir: false nscf: kpoints: 216 kpts kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -9,6 +10,7 @@ nscf: max_wallclock_seconds: 43200 resources: num_machines: 1 + num_mpiprocs_per_machine: 1 withmpi: true parameters: CONTROL: @@ -51,6 +53,7 @@ pw2wannier90: scf: kpoints_distance: 0.2 kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -58,6 +61,7 @@ scf: 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 index 220add1..cd485ce 100644 --- a/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_Si_.yml +++ b/tests/workflows/protocols/test_wannier90/test_atomic_projectors_qe_Si_.yml @@ -2,6 +2,7 @@ clean_workdir: false nscf: kpoints: 1331 kpts kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -9,6 +10,7 @@ nscf: max_wallclock_seconds: 43200 resources: num_machines: 1 + num_mpiprocs_per_machine: 1 withmpi: true parameters: CONTROL: @@ -50,6 +52,7 @@ pw2wannier90: scf: kpoints_distance: 0.2 kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -57,6 +60,7 @@ scf: 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 index b0951a2..23c68ad 100644 --- a/tests/workflows/protocols/test_wannier90/test_force_parity.yml +++ b/tests/workflows/protocols/test_wannier90/test_force_parity.yml @@ -2,6 +2,7 @@ clean_workdir: false nscf: kpoints: 1728 kpts kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -9,6 +10,7 @@ nscf: max_wallclock_seconds: 43200 resources: num_machines: 1 + num_mpiprocs_per_machine: 1 withmpi: true parameters: CONTROL: @@ -63,6 +65,7 @@ pw2wannier90: scf: kpoints_distance: 0.2 kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -70,6 +73,7 @@ scf: 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 index 67bb272..1d2ecc4 100644 --- a/tests/workflows/protocols/test_wannier90/test_scdm_BaTiO3_.yml +++ b/tests/workflows/protocols/test_wannier90/test_scdm_BaTiO3_.yml @@ -2,6 +2,7 @@ clean_workdir: false nscf: kpoints: 512 kpts kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -9,6 +10,7 @@ nscf: max_wallclock_seconds: 43200 resources: num_machines: 1 + num_mpiprocs_per_machine: 1 withmpi: true parameters: CONTROL: @@ -65,6 +67,7 @@ pw2wannier90: scf: kpoints_distance: 0.2 kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -72,6 +75,7 @@ scf: 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_GaAs_.yml b/tests/workflows/protocols/test_wannier90/test_scdm_GaAs_.yml index 1d06d3f..57a799e 100644 --- a/tests/workflows/protocols/test_wannier90/test_scdm_GaAs_.yml +++ b/tests/workflows/protocols/test_wannier90/test_scdm_GaAs_.yml @@ -2,6 +2,7 @@ clean_workdir: false nscf: kpoints: 1000 kpts kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -9,6 +10,7 @@ nscf: max_wallclock_seconds: 43200 resources: num_machines: 1 + num_mpiprocs_per_machine: 1 withmpi: true parameters: CONTROL: @@ -64,6 +66,7 @@ pw2wannier90: scf: kpoints_distance: 0.2 kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -71,6 +74,7 @@ scf: 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_H2O_.yml b/tests/workflows/protocols/test_wannier90/test_scdm_H2O_.yml index 1367e9a..175a78a 100644 --- a/tests/workflows/protocols/test_wannier90/test_scdm_H2O_.yml +++ b/tests/workflows/protocols/test_wannier90/test_scdm_H2O_.yml @@ -2,6 +2,7 @@ clean_workdir: false nscf: kpoints: 216 kpts kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -9,6 +10,7 @@ nscf: max_wallclock_seconds: 43200 resources: num_machines: 1 + num_mpiprocs_per_machine: 1 withmpi: true parameters: CONTROL: @@ -64,6 +66,7 @@ pw2wannier90: scf: kpoints_distance: 0.2 kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -71,6 +74,7 @@ scf: 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_Si_.yml b/tests/workflows/protocols/test_wannier90/test_scdm_Si_.yml index 5741083..5cd712c 100644 --- a/tests/workflows/protocols/test_wannier90/test_scdm_Si_.yml +++ b/tests/workflows/protocols/test_wannier90/test_scdm_Si_.yml @@ -2,6 +2,7 @@ clean_workdir: false nscf: kpoints: 1331 kpts kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -9,6 +10,7 @@ nscf: max_wallclock_seconds: 43200 resources: num_machines: 1 + num_mpiprocs_per_machine: 1 withmpi: true parameters: CONTROL: @@ -63,6 +65,7 @@ pw2wannier90: scf: kpoints_distance: 0.2 kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -70,6 +73,7 @@ scf: 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_spin_orbit_BaTiO3_.yml b/tests/workflows/protocols/test_wannier90/test_spin_orbit_BaTiO3_.yml index f23dbfe..e862f82 100644 --- a/tests/workflows/protocols/test_wannier90/test_spin_orbit_BaTiO3_.yml +++ b/tests/workflows/protocols/test_wannier90/test_spin_orbit_BaTiO3_.yml @@ -2,6 +2,7 @@ clean_workdir: false nscf: kpoints: 512 kpts kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -9,6 +10,7 @@ nscf: max_wallclock_seconds: 43200 resources: num_machines: 1 + num_mpiprocs_per_machine: 1 withmpi: true parameters: CONTROL: @@ -67,6 +69,7 @@ pw2wannier90: scf: kpoints_distance: 0.2 kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -74,6 +77,7 @@ scf: 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_spin_orbit_GaAs_.yml b/tests/workflows/protocols/test_wannier90/test_spin_orbit_GaAs_.yml index 4c3e1d4..a03474d 100644 --- a/tests/workflows/protocols/test_wannier90/test_spin_orbit_GaAs_.yml +++ b/tests/workflows/protocols/test_wannier90/test_spin_orbit_GaAs_.yml @@ -2,6 +2,7 @@ clean_workdir: false nscf: kpoints: 1000 kpts kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -9,6 +10,7 @@ nscf: max_wallclock_seconds: 43200 resources: num_machines: 1 + num_mpiprocs_per_machine: 1 withmpi: true parameters: CONTROL: @@ -66,6 +68,7 @@ pw2wannier90: scf: kpoints_distance: 0.2 kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -73,6 +76,7 @@ scf: 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_spin_orbit_H2O_.yml b/tests/workflows/protocols/test_wannier90/test_spin_orbit_H2O_.yml index d80c54a..e95dcad 100644 --- a/tests/workflows/protocols/test_wannier90/test_spin_orbit_H2O_.yml +++ b/tests/workflows/protocols/test_wannier90/test_spin_orbit_H2O_.yml @@ -2,6 +2,7 @@ clean_workdir: false nscf: kpoints: 216 kpts kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -9,6 +10,7 @@ nscf: max_wallclock_seconds: 43200 resources: num_machines: 1 + num_mpiprocs_per_machine: 1 withmpi: true parameters: CONTROL: @@ -66,6 +68,7 @@ pw2wannier90: scf: kpoints_distance: 0.2 kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -73,6 +76,7 @@ scf: 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_spin_orbit_Si_.yml b/tests/workflows/protocols/test_wannier90/test_spin_orbit_Si_.yml index 15de1b8..2fa8e9e 100644 --- a/tests/workflows/protocols/test_wannier90/test_spin_orbit_Si_.yml +++ b/tests/workflows/protocols/test_wannier90/test_spin_orbit_Si_.yml @@ -2,6 +2,7 @@ clean_workdir: false nscf: kpoints: 1331 kpts kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -9,6 +10,7 @@ nscf: max_wallclock_seconds: 43200 resources: num_machines: 1 + num_mpiprocs_per_machine: 1 withmpi: true parameters: CONTROL: @@ -65,6 +67,7 @@ pw2wannier90: scf: kpoints_distance: 0.2 kpoints_force_parity: false + max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -72,6 +75,7 @@ scf: max_wallclock_seconds: 43200 resources: num_machines: 1 + num_mpiprocs_per_machine: 1 withmpi: true parameters: CONTROL: