diff --git a/.github/workflows/continuous_integration.yml b/.github/workflows/continuous_integration.yml index bef2712..4c64060 100644 --- a/.github/workflows/continuous_integration.yml +++ b/.github/workflows/continuous_integration.yml @@ -33,7 +33,7 @@ jobs: strategy: fail-fast: false matrix: - python-version: [3.7, 3.8, 3.9] + python-version: ['3.7.7', '3.8', '3.9', '3.10'] services: postgres: image: postgres:10 @@ -78,4 +78,4 @@ jobs: - name: Test package using pytest run: | - pytest + pytest tests diff --git a/aiida_cusp/calculators/calculation_base.py b/aiida_cusp/calculators/calculation_base.py index f233c85..3ae04b0 100644 --- a/aiida_cusp/calculators/calculation_base.py +++ b/aiida_cusp/calculators/calculation_base.py @@ -171,8 +171,6 @@ def vasp_calc_mpi_args(self): scheduler = computer.get_scheduler() resources = self.inputs.metadata.options.resources default_cpus_machine = computer.get_default_mpiprocs_per_machine() - if default_cpus_machine is not None: - resources['default_mpiprocs_per_machine'] = default_cpus_machine job_resource = scheduler.create_job_resource(**resources) tot_num_mpiprocs = job_resource.get_tot_num_mpiprocs() mpi_arg_dict = {'tot_num_mpiprocs': tot_num_mpiprocs} diff --git a/setup.json b/setup.json index 5d8d253..4bd1bf9 100644 --- a/setup.json +++ b/setup.json @@ -36,7 +36,7 @@ ] }, "install_requires": [ - "aiida-core>=1.2.1,<2.0.0", + "aiida-core>=1.3.0,<2.0.0", "custodian", "pymatgen>=2022.0.0", "ase"