vasppy - Version 0.6.3.0

Adds simple Vasprun class for parsing vasprun.xml data.

- Python
Published by bjmorgan over 5 years ago

vasppy -

Minor update to potcar_spec to include option to print md5 hashes of POTCARs

- Python
Published by bjmorgan about 6 years ago

vasppy -

Updates to vasp_summary parsing of summary vasp data. - Defaults to parse_dos=False when parsing vasprun.xml to speed up processing. - Added a -b command line option to show a progress bar. - Added a -j n command line option for parallel parsing of VASP calculation directories.

- Python
Published by bjmorgan over 6 years ago

vasppy -

Bug fixes and updates, including: - POTCAR hashes now include "revised" VASP POTCAR *_54 formats. - Tests relying on physical constants use the updated scipy 1.4.1 values.

- Python
Published by bjmorgan over 6 years ago

vasppy - Procar refactoring

Extensive refactoring to the Procar class, that introduces breaking changes:

• The preferred ways to read PROCAR files are now Procar.from_file() and Procar.from_files(). Procar.read_from_file() is deprecated as a public method and will be removed in a future version.
• Procar.from_files() takes a list of file path strings, and collates each PROCAR in sequence. This is useful where e.g. a band structure calculation has been split over multiple VASP calculations.
• Procar.from_file() now has an optional select_zero_weighted_kpoints argument. Setting this to True will return a Procar object that only has those k-points with zero weights. This is useful for processing data from hybrid DFT calculations, where some k-points might have zero weightings.
• Procar.from_files() inherits all keyword arguments from Procar.from_file().
• Procar objects can be concatenated, using normal addition operators.
• Specific k-points can be selected, as a new Procar object, using the select_k_points() method.

- Python
Published by bjmorgan about 7 years ago

vasppy -

- Python
Published by bjmorgan about 7 years ago

vasppy -

Bug fixes.

- Python
Published by bjmorgan over 7 years ago

vasppy -

- Python
Published by bjmorgan over 7 years ago

vasppy -

potcar_spec now recognises all VASP pseudopotential types.

- Python
Published by bjmorgan over 7 years ago

vasppy -

Command line tools are now correctly packaged for installation using pip.

- Python
Published by bjmorgan almost 8 years ago

vasppy -

Added file tracking to vasp_summary utilities.

Also: updates to murnfit script functionality: 2018-07-13: - murnfit script now reads from unzipped vasprun.xml and gzipped vasprun.xml.gz files. - murnfit script now takes -v, --verbose argument to produce a verbose output. - murnfit script plots (using -p or --plot arguments) now use correct typography for axis labels (using matplotlib LaTeX support)

- Python
Published by bjmorgan almost 8 years ago

vasppy -

Occupancy data now stored in Procar objects.

- Python
Published by bjmorgan about 8 years ago

vasppy -

Greater unit test coverage. Rewritten Doscar class, including convenience methods for plotting DOSs. New optics module for processing dielectric functions and plotting absorption spectra.

- Python
Published by bjmorgan over 8 years ago

vasppy -

Updated with vasp_summary and potcar_spec utilities.

- Python
Published by bjmorgan over 8 years ago

vasppy - First public version with doi

This is the first version of this software with a Zenodo doi, to allow referencing.

- Python
Published by bjmorgan about 9 years ago