diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 938ad19..1210911 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -73,7 +73,7 @@ jobs: run: sudo apt update && sudo apt install --no-install-recommends libfftw3-dev quantum-espresso - name: Install Python dependencies - run: pip install -e . + run: pip install -e .[pre-commit,tests] - name: Create AiiDA profile run: verdi setup -n --config .github/config/profile.yaml diff --git a/aiida_bader/__init__.py b/aiida_bader/__init__.py index e87aaac..a73339b 100644 --- a/aiida_bader/__init__.py +++ b/aiida_bader/__init__.py @@ -1,2 +1 @@ - -__version__ = "0.0.8" \ No newline at end of file +__version__ = "0.0.8" diff --git a/aiida_bader/qeapp/workchain.py b/aiida_bader/qeapp/workchain.py index f2931ef..b519b71 100644 --- a/aiida_bader/qeapp/workchain.py +++ b/aiida_bader/qeapp/workchain.py @@ -32,6 +32,7 @@ def check_codes(pw_code, pp_code, bader_code): "Bader calculations rely on large files that are not retrieved by AiiDA." ) + def update_resources(builder, codes): set_component_resources(builder.scf.pw, codes.get("pw")) set_component_resources(builder.pp_valence, codes.get("pp")) @@ -68,18 +69,18 @@ def get_builder(codes, structure, parameters, **kwargs): ), }, "bader": { - "metadata": { - "options": { - "withmpi": False, - "resources": { - "num_machines": 1, - "num_mpiprocs_per_machine": 1, - }, - "max_wallclock_seconds": 3600, - } + "metadata": { + "options": { + "withmpi": False, + "resources": { + "num_machines": 1, + "num_mpiprocs_per_machine": 1, + }, + "max_wallclock_seconds": 3600, + } + }, }, } - } if pp_code is not None and bader_code is not None: builder = QeBaderWorkChain.get_builder_from_protocol( pw_code=pw_code, diff --git a/examples/qe_bader_workchain.py b/examples/qe_bader_workchain.py index 02c7c67..21e2163 100644 --- a/examples/qe_bader_workchain.py +++ b/examples/qe_bader_workchain.py @@ -68,7 +68,7 @@ "max_wallclock_seconds": 3600, } }, - } + }, } builder = QeBaderWorkChain.get_builder_from_protocol( diff --git a/pyproject.toml b/pyproject.toml index d45608d..e1157be 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -81,4 +81,4 @@ exclude = [ ] [tool.pylint.format] -max-line-length = 120 \ No newline at end of file +max-line-length = 120