Version 0.6.3.0

Adds simple Vasprun class for parsing vasprun.xml data.

0.6.1.1

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

0.6.1.0

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.

0.6.0.0

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.

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.

0.4.1.0

Bumped version number to 0.4.1.0

0.4.0.10

Bug fixes.

0.4.0.9

Bumped version number to 0.4.0.9

0.4.0.8

potcar_spec now recognises all VASP pseudopotential types.

0.4.0.6

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