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Molby: コミット一覧

Molecular Modeling Software

Rev. 日時 作者
c2d61cd master 2022-11-16 00:07:54 Toshi Nagata

Support load/save of NBO info

8da5d98 2022-11-16 00:07:13 Toshi Nagata

Win: Fix runtime crash when settings file has wrong encoding

56959b3 2022-10-30 17:25:38 Toshi Nagata

MO surface display is improved

874b25b 2022-10-25 23:46:28 Toshi Nagata

Copyright and License description for JANPA are included

c885505 2022-10-25 23:28:11 Toshi Nagata

Desciption of LHO/AHO is improved

7d4e888 2022-10-20 21:21:42 Toshi Nagata

Show MO Surface dialog is improved

a65f706 2022-10-16 23:28:39 Toshi Nagata

Description of JANPA orbitals is improved (distinction between LP and core)

8276e30 2022-10-16 21:30:42 Toshi Nagata

Importing JANPA log is improved

3d3ec3d 2022-10-16 16:27:02 Toshi Nagata

F/F7/G/G9 orbitals are implemented

878aee0 2022-10-16 11:18:04 Toshi Nagata

Molden import: handling of spherical functions is improved

388f1f4 2022-10-16 11:04:06 Toshi Nagata

Start implementing 'additional exponent' for JANPA output

634a691 2022-10-10 23:12:53 Toshi Nagata

Checking Java availability is improved

195c335 2022-10-10 22:59:21 Toshi Nagata

call_subprocess now accepts an array of arguments, so that arguments containing spaces can be used without quotation

2f4ebe3 2022-10-09 18:28:54 Toshi Nagata

MSW: closing console->molecule was causing crash. Hopefully fixed.

ee6327c 2022-10-09 12:38:59 Toshi Nagata

Improve JANPA integration: show orbital descriptions etc.

4915e90 2022-10-02 23:52:47 Toshi Nagata

Start implementing JANPA integration with Psi4

41ac41c 2022-10-01 15:43:36 Toshi Nagata

Fix the horizontal scale of Show Energy window

d87978f 2022-10-01 15:43:01 Toshi Nagata

hartree_to_kcal() and similar methods are implemented

0f53c95 2022-10-01 15:41:47 Toshi Nagata

Psi4 export: 'Select Path' renamed to 'Select Folder'

770e60b 2022-09-29 23:44:15 Toshi Nagata

Psi4 export: symmetry, center-of-mass move, reorient controls are added

309026a 2022-09-29 23:43:12 Toshi Nagata

Rotation by slider shows the rotation angle (and snap to the multiples of 15 deg)

32b69b1 2022-09-28 23:26:23 Toshi Nagata

Fix the description of wxWidgets copyright

6f32fdc 2022-09-28 22:23:02 Toshi Nagata

Edit GAMESS/Psi4 input was not working correctly (Enter is ignored). Fixed.

cfe62f5 2022-09-27 22:29:35 Toshi Nagata

Check wx version for wxUpdateUIEvent::IsCheckable()

9ff5e0d 2022-09-25 23:24:59 Toshi Nagata

Handling of Psi4 execution GUI is improved

2eb8877 2022-09-25 23:24:27 Toshi Nagata

Handling of script menu items are improved (hopefully)

75d3535 2022-09-25 19:53:08 Toshi Nagata

Psi4 execution is improved (avoid duplicate import of geometries etc.)

def8983 2022-09-24 23:29:07 Toshi Nagata

Psi4 import is improved (nalpha and nbeta are correctly imported, etc.)

40d1b2a 2022-09-24 19:43:08 Toshi Nagata

Export and execute Psi4 is implemented

709368e 2022-09-24 12:05:02 Toshi Nagata

Importing Psi4 output is implemented (experimental)