Releases: robinzyb/cp2kdata
Releases · robinzyb/cp2kdata
v0.4.3
- Refactor the Cp2kCube Class FIles
- Add support for CP2K2023 Version output
- Add warning for not found output
v0.4.1
What's Changed
- add test function for
- basis set
- cutoff
- Hubbard u
- add test file generation command line tool for
- basis set
- add plot command line tool for
- basis set test
- cutoff test
- Hubbard u test
- fep plot
- add frequently used units from cp2k
v0.4.0
What's Changed
- Cp2kOutput Parser for md calculation
- Dpdata Plugin for energy_force and md
v0.2.0
What's Changed
- Changes to block_parser and pdos by @ruihao69 in #1
- add MAV and PAV to cp2kcube
- add get structure method to cp2kcube
New Contributors
- @ruihao69 made their first contribution in #1
Full Changelog: v0.0.1...v0.2.0
v0.0.1
First release of cp2kdata.
Currently, only the energy and force outputs are fully tested.