vasp enhancements

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

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',

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