Update tests

aiidateam · Nov 16, 2023 · f1806ac · f1806ac
1 parent 3ee7baa
commit f1806ac
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Showing 22 changed files with 45 additions and 63 deletions.
diff --git a/src/aiida_wannier90_workflows/utils/workflows/builder/generator/__init__.py b/src/aiida_wannier90_workflows/utils/workflows/builder/generator/__init__.py
@@ -137,6 +137,9 @@ def get_nscf_builder(  # pylint: disable=too-many-arguments
     # the `nosym` and `noinv` must be set to True to avoid pw.x automatically
     # adds more (symmetry-equivalent) kpoints to the user-specified kpoints.
     # For the `bands` mode, pw.x will use exactly what the user provided.
+    # In addition, it seems epw.x has some problem when restarting from a
+    # pw.x calculation with `nosym` and `noinv` set to True, therefore, we
+    # switch to the `bands` mode.
     # parameters["SYSTEM"]["nosym"] = True
     # parameters["SYSTEM"]["noinv"] = True
     # parameters["CONTROL"]["calculation"] = "nscf"

diff --git a/tests/workflows/protocols/test_bands/test_atomic_projectors_qe_BaTiO3_.yml b/tests/workflows/protocols/test_bands/test_atomic_projectors_qe_BaTiO3_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 5.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 54
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_bands/test_atomic_projectors_qe_GaAs_.yml b/tests/workflows/protocols/test_bands/test_atomic_projectors_qe_GaAs_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 2.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 26
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_bands/test_atomic_projectors_qe_H2O_.yml b/tests/workflows/protocols/test_bands/test_atomic_projectors_qe_H2O_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 3.0000000000000004e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 12
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_bands/test_atomic_projectors_qe_Si_.yml b/tests/workflows/protocols/test_bands/test_atomic_projectors_qe_Si_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 2.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 16
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_bands/test_scdm_BaTiO3_.yml b/tests/workflows/protocols/test_bands/test_scdm_BaTiO3_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 5.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 54
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_bands/test_scdm_GaAs_.yml b/tests/workflows/protocols/test_bands/test_scdm_GaAs_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 2.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 26
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_bands/test_scdm_H2O_.yml b/tests/workflows/protocols/test_bands/test_scdm_H2O_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 3.0000000000000004e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 12
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_bands/test_scdm_Si_.yml b/tests/workflows/protocols/test_bands/test_scdm_Si_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 2.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 16
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_optimize/test_atomic_projectors_qe_BaTiO3_.yml b/tests/workflows/protocols/test_optimize/test_atomic_projectors_qe_BaTiO3_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 5.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 54
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_optimize/test_atomic_projectors_qe_GaAs_.yml b/tests/workflows/protocols/test_optimize/test_atomic_projectors_qe_GaAs_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 2.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 26
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_optimize/test_atomic_projectors_qe_H2O_.yml b/tests/workflows/protocols/test_optimize/test_atomic_projectors_qe_H2O_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 3.0000000000000004e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 12
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_optimize/test_atomic_projectors_qe_Si_.yml b/tests/workflows/protocols/test_optimize/test_atomic_projectors_qe_Si_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 2.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 16
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

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
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 5.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 54
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

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
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 2.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 26
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

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
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 3.0000000000000004e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 12
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

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
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 2.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 16
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_wannier90/test_force_parity.yml b/tests/workflows/protocols/test_wannier90/test_force_parity.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 2.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 16
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_wannier90/test_scdm_BaTiO3_.yml b/tests/workflows/protocols/test_wannier90/test_scdm_BaTiO3_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 5.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 54
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_wannier90/test_scdm_GaAs_.yml b/tests/workflows/protocols/test_wannier90/test_scdm_GaAs_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 2.0e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 26
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos:

diff --git a/tests/workflows/protocols/test_wannier90/test_scdm_H2O_.yml b/tests/workflows/protocols/test_wannier90/test_scdm_H2O_.yml
@@ -12,7 +12,7 @@ nscf:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: nscf
+        calculation: bands
         etot_conv_thr: 3.0000000000000004e-05
         forc_conv_thr: 0.0001
         restart_mode: from_scratch
@@ -29,8 +29,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nbnd: 12
-        noinv: true
-        nosym: true
+        nosym: false
         occupations: smearing
         smearing: cold
     pseudos: