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Small fixes (aiidateam#59)
* Small fixes - help message - set_parallelization * Update github actions --------- Co-authored-by: Junfeng Qiao <[email protected]>
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-4
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.github/workflows/ci.yml

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@@ -111,7 +111,7 @@ jobs:
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READTHEDOCS: "True"
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run: SPHINXOPTS='-nW' make -C docs html
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- uses: actions/upload-artifact@v3
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- uses: actions/upload-artifact@v4
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with:
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name: doc-build
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path: docs/build/html

src/aiida_wannier90_workflows/utils/workflows/builder/setter.py

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@@ -26,6 +26,7 @@
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Pw2wannier90BaseWorkChain,
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)
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from aiida_wannier90_workflows.workflows.base.wannier90 import Wannier90BaseWorkChain
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from aiida_wannier90_workflows.workflows.optimize import Wannier90OptimizeWorkChain
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from aiida_wannier90_workflows.workflows.projwfcbands import ProjwfcBandsWorkChain
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from aiida_wannier90_workflows.workflows.wannier90 import Wannier90WorkChain
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@@ -41,6 +42,7 @@ def set_parallelization(
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Wannier90Calculation,
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Wannier90BaseWorkChain,
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Wannier90BandsWorkChain,
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Wannier90OptimizeWorkChain,
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CalcJob,
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] = Wannier90BandsWorkChain,
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) -> None:
@@ -230,7 +232,7 @@ def set_parallelization(
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process_class=ProjwfcBaseWorkChain,
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)
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elif process_class == Wannier90BandsWorkChain:
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elif process_class in [Wannier90BandsWorkChain, Wannier90OptimizeWorkChain]:
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if "scf" in pruned_builder:
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set_parallelization(
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builder["scf"],

src/aiida_wannier90_workflows/workflows/optimize.py

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@@ -131,7 +131,7 @@ def define(cls, spec):
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default=lambda: orm.List(list=list(np.linspace(0.99, 0.85, 15))),
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serializer=to_aiida_type,
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help=(
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"The range to iterate dis_proj_min. `None` means disabling projectability disentanglement."
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"The range to iterate dis_proj_max. `None` means disabling projectability disentanglement."
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),
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)
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spec.input(
@@ -140,7 +140,7 @@ def define(cls, spec):
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default=lambda: orm.List(list=list(np.linspace(0.01, 0.02, 2))),
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serializer=to_aiida_type,
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help=(
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"The range to iterate dis_proj_max. `None` means disabling projectability disentanglement."
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"The range to iterate dis_proj_min. `None` means disabling projectability disentanglement."
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),
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)
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spec.input(

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