diff --git a/CHANGELOG.md b/CHANGELOG.md index f40080b..67be037 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,6 +7,7 @@ and this project adheres to [Semantic Versioning](http://semver.org/). ## [develop] - 2024-11-13 ### Added +- ASIMMODULE: vasp/vasp - ASIMMODULE: benchmarking/distribution - ASIMMODULE: data/collect_images asimmodule - CALCULATOR: OMAT24 calculator diff --git a/asimtools/asimmodules/benchmarking/distribution.py b/asimtools/asimmodules/benchmarking/distribution.py index f62b137..eb9a89e 100644 --- a/asimtools/asimmodules/benchmarking/distribution.py +++ b/asimtools/asimmodules/benchmarking/distribution.py @@ -25,6 +25,8 @@ def distribution( ) -> Dict: unit_factors = {'meV': 1000, 'eV': 1, 'kcal/mol': 23.0621} unit_factor = unit_factors[unit] + if remap_keys is None: + remap_keys = {} unit_dict = { 'energy': f'{unit}/atom', diff --git a/asimtools/asimmodules/vasp/vasp.py b/asimtools/asimmodules/vasp/vasp.py index 919ff58..3bf1346 100755 --- a/asimtools/asimmodules/vasp/vasp.py +++ b/asimtools/asimmodules/vasp/vasp.py @@ -28,19 +28,19 @@ def vasp( vaspinput_args: Optional[Dict] = None, command: str = 'vasp_std', mpset: Optional[str] = None, - write_image_output: bool = False, + write_image_output: bool = True, ) -> Dict: """Run VASP with given input files and specified image :param image: Initial image for VASP calculation. Image specification, see :func:`asimtools.utils.get_atoms` :type image: Dict - :param vaspinput_args: Dictionary of VASP input arguments. + :param vaspinput_args: Dictionary of pymatgen's VASPInput arguments. See :class:`pymatgen.io.vasp.inputs.VaspInput` :type vaspinput_args: Dict :param command: Command with which to run VASP, defaults to 'vasp_std' :type command: str, optional - :param mpset: Material Project VASP set to use, defaults to None + :param mpset: Materials Project VASP set to use, defaults to None :type mpset: str, optional :param write_image_output: Whether to write output image in standard asimtools format to file, defaults to False