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Releases: Ionizing/rsgrad

Add POSCAR split and POSCAR modulation function.

07 Feb 13:49
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[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
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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
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0.2.4

Fix parse_cell issues with negative numbers

Bugfixes for vibration mode parser and cell parser.

24 Nov 13:55
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  • Fix parse_cell failure in ISYM!=0 systems;
  • Fix parse_dof failure for vibration systems

Add POSCAR option & bugfix

04 Mar 09:09
56f9f4f
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  • 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
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  • 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
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0.2

Update release-binaries.yml