diff --git a/.coveragerc b/.coveragerc new file mode 100644 index 0000000..08df515 --- /dev/null +++ b/.coveragerc @@ -0,0 +1,2 @@ +[run] +parallel=True diff --git a/.docker/opt/add-codes.sh b/.docker/opt/add-codes.sh index 059c397..9dd232d 100755 --- a/.docker/opt/add-codes.sh +++ b/.docker/opt/add-codes.sh @@ -8,18 +8,5 @@ set -x # Environment export SHELL=/bin/bash -# Activate conda. -__conda_setup="$('/opt/conda/bin/conda' 'shell.bash' 'hook' 2> /dev/null)" -if [ $? -eq 0 ]; then - eval "$__conda_setup" -else - if [ -f "/opt/conda/etc/profile.d/conda.sh" ]; then - . "/opt/conda/etc/profile.d/conda.sh" - else - export PATH="/opt/conda/bin:$PATH" - fi -fi -unset __conda_setup - # Install raspa code. verdi code show raspa@localhost || verdi code setup --config /opt/aiida-raspa/.docker/raspa-code.yml --non-interactive diff --git a/aiida_raspa/__init__.py b/aiida_raspa/__init__.py index dc31334..656be5f 100644 --- a/aiida_raspa/__init__.py +++ b/aiida_raspa/__init__.py @@ -9,4 +9,4 @@ ############################################################################## """AiiDA-RASPA plugins, parsers, workflows, etc ...""" -__version__ = "1.1.0" +__version__ = "1.1.1" diff --git a/aiida_raspa/calculations/__init__.py b/aiida_raspa/calculations/__init__.py index 60ebf3d..a6b6518 100644 --- a/aiida_raspa/calculations/__init__.py +++ b/aiida_raspa/calculations/__init__.py @@ -52,7 +52,13 @@ def define(cls, spec): valid_type=FolderData, required=False, help='To use an old calculation as a starting poing for a new one.') - spec.input('metadata.options.parser_name', valid_type=str, default=cls.DEFAULT_PARSER, non_db=True) + spec.inputs['metadata']['options']['parser_name'].default = cls.DEFAULT_PARSER + spec.inputs['metadata']['options']['resources'].default = { + 'num_machines': 1, + 'num_mpiprocs_per_machine': 1, + 'num_cores_per_mpiproc': 1, + } + spec.inputs['metadata']['options']['withmpi'].default = False # Output parameters spec.output('output_parameters', valid_type=Dict, required=True, help="The results of a calculation") diff --git a/setup.json b/setup.json index 640564f..efd3586 100644 --- a/setup.json +++ b/setup.json @@ -1,6 +1,6 @@ { "name": "aiida-raspa", - "version": "1.1.0", + "version": "1.1.1", "author": "Aliaksandr Yakutovich", "author_email": "aliaksandr.yakutovich@epfl.ch", "description": "AiiDA plugin for RASPA code", @@ -8,15 +8,15 @@ "license": "MIT License", "classifiers": [ "License :: OSI Approved :: MIT License", - "Programming Language :: Python :: 3.6", - "Programming Language :: Python :: 3.7", + "Programming Language :: Python :: 3", "Framework :: AiiDA", "Development Status :: 5 - Production/Stable" ], "setup_requires": ["reentry"], "reentry_register": true, "install_requires": [ - "aiida-core>=1.0.0,<2.0.0" + "aiida-core>=1.0.0,<2.0.0", + "pycifrw" ], "entry_points": { "aiida.calculations": [