Skip to content

Releases: Ionizing/rsgrad

0.3.3

15 Feb 15:39
Compare
Choose a tag to compare

[pot.rs] add POTCAR generator.
[settings.rs] add configuration file support.

Full Changelog: 0.3.2.1...0.3.3

0.3.2.1

13 Feb 08:27
35d88bc
Compare
Choose a tag to compare

[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.

07 Feb 13:49
Compare
Choose a tag to compare
[rsgrad] add poscar operations, only POSCAR split is available

[rsgrad] add POSCAR modulation method

Switch from ExpHP/vasp_poscar to homemade `Poscar` , refactoring.

06 Feb 12:32
Compare
Choose a tag to compare
0.2.5

[rsgrad] Refactoring, switch from exphp/vasp_poscar to homemade Poscar

Fix parse_cell issue with negative numbers in 'direct lattice vectors'

07 Dec 13:37
Compare
Choose a tag to compare
0.2.4

Fix parse_cell issues with negative numbers

Bugfixes for vibration mode parser and cell parser.

24 Nov 13:55
Compare
Choose a tag to compare
  • Fix parse_cell failure in ISYM!=0 systems;
  • Fix parse_dof failure for vibration systems

Add POSCAR option & bugfix

04 Mar 09:09
56f9f4f
Compare
Choose a tag to compare
  • 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

26 Feb 08:47
Compare
Choose a tag to compare
  • fix parse_cputime failure with large number
  • fix parse_efermi failure with large number
  • fix force size calculation error

New UI more functions

25 Feb 04:05
0287b7e
Compare
Choose a tag to compare
0.2

Update release-binaries.yml