Fork| Rev. | 日時 | 作者 |
|---|---|---|
| c2d61cd master | 2022-11-16 00:07:54 | Toshi Nagata |
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Support load/save of NBO info |
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| 8da5d98 | 2022-11-16 00:07:13 | Toshi Nagata |
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Win: Fix runtime crash when settings file has wrong encoding |
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| 56959b3 | 2022-10-30 17:25:38 | Toshi Nagata |
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MO surface display is improved |
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| 874b25b | 2022-10-25 23:46:28 | Toshi Nagata |
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Copyright and License description for JANPA are included |
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| c885505 | 2022-10-25 23:28:11 | Toshi Nagata |
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Desciption of LHO/AHO is improved |
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| 7d4e888 | 2022-10-20 21:21:42 | Toshi Nagata |
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Show MO Surface dialog is improved |
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| a65f706 | 2022-10-16 23:28:39 | Toshi Nagata |
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Description of JANPA orbitals is improved (distinction between LP and core) |
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| 8276e30 | 2022-10-16 21:30:42 | Toshi Nagata |
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Importing JANPA log is improved |
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| 3d3ec3d | 2022-10-16 16:27:02 | Toshi Nagata |
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F/F7/G/G9 orbitals are implemented |
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| 878aee0 | 2022-10-16 11:18:04 | Toshi Nagata |
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Molden import: handling of spherical functions is improved |
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| 388f1f4 | 2022-10-16 11:04:06 | Toshi Nagata |
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Start implementing 'additional exponent' for JANPA output |
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| 634a691 | 2022-10-10 23:12:53 | Toshi Nagata |
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Checking Java availability is improved |
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| 195c335 | 2022-10-10 22:59:21 | Toshi Nagata |
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call_subprocess now accepts an array of arguments, so that arguments containing spaces can be used without quotation |
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| 2f4ebe3 | 2022-10-09 18:28:54 | Toshi Nagata |
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MSW: closing console->molecule was causing crash. Hopefully fixed. |
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| ee6327c | 2022-10-09 12:38:59 | Toshi Nagata |
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Improve JANPA integration: show orbital descriptions etc. |
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| 4915e90 | 2022-10-02 23:52:47 | Toshi Nagata |
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Start implementing JANPA integration with Psi4 |
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| 41ac41c | 2022-10-01 15:43:36 | Toshi Nagata |
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Fix the horizontal scale of Show Energy window |
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| d87978f | 2022-10-01 15:43:01 | Toshi Nagata |
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hartree_to_kcal() and similar methods are implemented |
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| 0f53c95 | 2022-10-01 15:41:47 | Toshi Nagata |
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Psi4 export: 'Select Path' renamed to 'Select Folder' |
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| 770e60b | 2022-09-29 23:44:15 | Toshi Nagata |
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Psi4 export: symmetry, center-of-mass move, reorient controls are added |
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| 309026a | 2022-09-29 23:43:12 | Toshi Nagata |
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Rotation by slider shows the rotation angle (and snap to the multiples of 15 deg) |
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| 32b69b1 | 2022-09-28 23:26:23 | Toshi Nagata |
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Fix the description of wxWidgets copyright |
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| 6f32fdc | 2022-09-28 22:23:02 | Toshi Nagata |
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Edit GAMESS/Psi4 input was not working correctly (Enter is ignored). Fixed. |
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| cfe62f5 | 2022-09-27 22:29:35 | Toshi Nagata |
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Check wx version for wxUpdateUIEvent::IsCheckable() |
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| 9ff5e0d | 2022-09-25 23:24:59 | Toshi Nagata |
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Handling of Psi4 execution GUI is improved |
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| 2eb8877 | 2022-09-25 23:24:27 | Toshi Nagata |
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Handling of script menu items are improved (hopefully) |
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| 75d3535 | 2022-09-25 19:53:08 | Toshi Nagata |
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Psi4 execution is improved (avoid duplicate import of geometries etc.) |
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| def8983 | 2022-09-24 23:29:07 | Toshi Nagata |
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Psi4 import is improved (nalpha and nbeta are correctly imported, etc.) |
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| 40d1b2a | 2022-09-24 19:43:08 | Toshi Nagata |
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Export and execute Psi4 is implemented |
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| 709368e | 2022-09-24 12:05:02 | Toshi Nagata |
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Importing Psi4 output is implemented (experimental) |
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