From 3a34c0099bc817cb70826b1af00ba7480c8016be Mon Sep 17 00:00:00 2001 From: superstar54 Date: Thu, 6 Feb 2025 17:39:23 +0100 Subject: [PATCH 1/2] Small fixes - help message - set_parallelization --- .../utils/workflows/builder/setter.py | 4 +++- src/aiida_wannier90_workflows/workflows/optimize.py | 4 ++-- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/src/aiida_wannier90_workflows/utils/workflows/builder/setter.py b/src/aiida_wannier90_workflows/utils/workflows/builder/setter.py index 50c5e24..41f578f 100644 --- a/src/aiida_wannier90_workflows/utils/workflows/builder/setter.py +++ b/src/aiida_wannier90_workflows/utils/workflows/builder/setter.py @@ -26,6 +26,7 @@ Pw2wannier90BaseWorkChain, ) from aiida_wannier90_workflows.workflows.base.wannier90 import Wannier90BaseWorkChain +from aiida_wannier90_workflows.workflows.optimize import Wannier90OptimizeWorkChain from aiida_wannier90_workflows.workflows.projwfcbands import ProjwfcBandsWorkChain from aiida_wannier90_workflows.workflows.wannier90 import Wannier90WorkChain @@ -41,6 +42,7 @@ def set_parallelization( Wannier90Calculation, Wannier90BaseWorkChain, Wannier90BandsWorkChain, + Wannier90OptimizeWorkChain, CalcJob, ] = Wannier90BandsWorkChain, ) -> None: @@ -230,7 +232,7 @@ def set_parallelization( process_class=ProjwfcBaseWorkChain, ) - elif process_class == Wannier90BandsWorkChain: + elif process_class in [Wannier90BandsWorkChain, Wannier90OptimizeWorkChain]: if "scf" in pruned_builder: set_parallelization( builder["scf"], diff --git a/src/aiida_wannier90_workflows/workflows/optimize.py b/src/aiida_wannier90_workflows/workflows/optimize.py index e8f3641..bd094bd 100644 --- a/src/aiida_wannier90_workflows/workflows/optimize.py +++ b/src/aiida_wannier90_workflows/workflows/optimize.py @@ -131,7 +131,7 @@ def define(cls, spec): default=lambda: orm.List(list=list(np.linspace(0.99, 0.85, 15))), serializer=to_aiida_type, help=( - "The range to iterate dis_proj_min. `None` means disabling projectability disentanglement." + "The range to iterate dis_proj_max. `None` means disabling projectability disentanglement." ), ) spec.input( @@ -140,7 +140,7 @@ def define(cls, spec): default=lambda: orm.List(list=list(np.linspace(0.01, 0.02, 2))), serializer=to_aiida_type, help=( - "The range to iterate dis_proj_max. `None` means disabling projectability disentanglement." + "The range to iterate dis_proj_min. `None` means disabling projectability disentanglement." ), ) spec.input( From be9a035bc693b663bb8212ec9182fdda855447ec Mon Sep 17 00:00:00 2001 From: Junfeng Qiao Date: Thu, 6 Feb 2025 22:02:01 +0100 Subject: [PATCH 2/2] Update github actions --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 72ac6dc..7deef7b 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -111,7 +111,7 @@ jobs: READTHEDOCS: "True" run: SPHINXOPTS='-nW' make -C docs html - - uses: actions/upload-artifact@v3 + - uses: actions/upload-artifact@v4 with: name: doc-build path: docs/build/html