Releases: Ionizing/rsgrad
Releases · Ionizing/rsgrad
0.3.3
[pot.rs] add POTCAR generator.
[settings.rs] add configuration file support.
Full Changelog: 0.3.2.1...0.3.3
0.3.2.1
[bugfix] fix missing constraints in traj -s
[main] switch from optional args to positional args. e.g. rlx -o OUTCAR
-> rlx OUTCAR
Full Changelog: 0.3.2...0.3.2.1
Add POSCAR split and POSCAR modulation function.
[rsgrad] add poscar operations, only POSCAR split is available [rsgrad] add POSCAR modulation method
Switch from ExpHP/vasp_poscar to homemade `Poscar` , refactoring.
0.2.5 [rsgrad] Refactoring, switch from exphp/vasp_poscar to homemade Poscar
Fix parse_cell issue with negative numbers in 'direct lattice vectors'
0.2.4 Fix parse_cell issues with negative numbers
Bugfixes for vibration mode parser and cell parser.
- Fix parse_cell failure in
ISYM!=0
systems; - Fix parse_dof failure for vibration systems
Add POSCAR option & bugfix
- When the system contains constraints, a POSCAR is needed, or the max forces info would be incorrect.
- fixed bug that when OUTCAR contains "Primitive cell",
rsgrad
may fail.
Several bugfixes
- fix parse_cputime failure with large number
- fix parse_efermi failure with large number
- fix force size calculation error
New UI more functions
0.2 Update release-binaries.yml