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RQC-HU
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dcaspt2_input_generator
GUI tool for supporting the generation of input files for DIRAC_CASPT2 calculation.
https://pypi.org/project/dcaspt2-input-generator/
Apache License 2.0
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Release dcaspt2_input_generator 0.6.4
#67
github-actions[bot]
closed
2 months ago
0
fix exec() attribute error
#66
kohei-noda-qcrg
closed
2 months ago
0
PySide6 < 6.1 has no attributes QApplication.exec() and QtWidgets.QMenu.exec()
#65
kohei-noda-qcrg
closed
2 months ago
0
Bug fix attempt
#64
Augus1999
closed
3 months ago
0
We can use PySide6 6.7.0+ without error, but the table looks ugly.
#63
kohei-noda-qcrg
closed
3 months ago
1
No longer using qtpy.
#62
kohei-noda-qcrg
closed
3 months ago
0
PyQt5 'QProcess' object has no attribute 'startCommand'
#61
kohei-noda-qcrg
closed
3 months ago
2
Release dcaspt2_input_generator 0.6.3
#60
github-actions[bot]
closed
3 months ago
0
Fix failed the sum_dirac_dfcoef QProcess when Windows path with space.
#59
kohei-noda-qcrg
closed
3 months ago
0
Release dcaspt2_input_generator 0.6.2
#58
github-actions[bot]
closed
5 months ago
0
fix: IVO nact
#57
kohei-noda-qcrg
closed
5 months ago
0
IVOインプットのnactの数がおかしい
#56
kohei-noda-qcrg
closed
5 months ago
2
Release dcaspt2_input_generator 0.6.1
#55
github-actions[bot]
closed
5 months ago
0
fix: Temporarily limit PySide6 version
#54
kohei-noda-qcrg
closed
5 months ago
1
Release dcaspt2_input_generator 0.6.0
#53
github-actions[bot]
closed
6 months ago
0
Support moltra scheme
#52
kohei-noda-qcrg
closed
6 months ago
0
Release dcaspt2_input_generator 0.5.0
#51
github-actions[bot]
closed
7 months ago
0
Fix tag name sed
#50
kohei-noda-qcrg
closed
7 months ago
0
Release dcaspt2_input_generator 0.5.0
#49
github-actions[bot]
closed
7 months ago
0
Support memory usage estimation
#48
kohei-noda-qcrg
closed
7 months ago
0
Release dcaspt2_input_generator 0.4.0
#47
github-actions[bot]
closed
8 months ago
0
Chore-manual-and-scripts
#46
kohei-noda-qcrg
closed
8 months ago
0
Fixed column headers to display correctly
#45
kohei-noda-qcrg
closed
8 months ago
0
Add keyboard shortcuts for file operations
#44
kohei-noda-qcrg
closed
8 months ago
0
Use PySide6 instead of pyqt5
#43
kohei-noda-qcrg
closed
8 months ago
0
X11 environment requires installation of additional xcb-related packages
#42
kohei-noda-qcrg
closed
8 months ago
0
Release dcaspt2_input_generator 0.3.1
#41
github-actions[bot]
closed
8 months ago
0
Release drafts are automatically marked as the latest release.
#40
kohei-noda-qcrg
closed
8 months ago
0
Update dependencies
#39
kohei-noda-qcrg
closed
8 months ago
0
Release dcaspt2_input_generator 0.3.0
#38
github-actions[bot]
closed
9 months ago
0
Release dcaspt2_input_generator 0.3.0
#37
github-actions[bot]
closed
9 months ago
0
Settings handling
#36
kohei-noda-qcrg
closed
9 months ago
0
Add DIRAC version input and delete DIRAC version checkbox
#35
kohei-noda-qcrg
closed
9 months ago
0
Release dcaspt2_input_generator 0.2.1
#34
github-actions[bot]
closed
9 months ago
0
Fix multi process
#33
kohei-noda-qcrg
closed
9 months ago
0
IVOのインプットにnrootおよびselectrootの値が入っていない
#32
kohei-noda-qcrg
closed
9 months ago
1
Remove submodule summarize_dirac_dfcoef_coefficients
#31
kohei-noda-qcrg
closed
9 months ago
0
Release dcaspt2_input_generator 0.2.0
#30
github-actions[bot]
closed
9 months ago
0
Multi process input sum dirac dfcoef
#29
kohei-noda-qcrg
closed
9 months ago
0
Update pyproject.toml
#28
kohei-noda-qcrg
closed
9 months ago
0
Release dcaspt2_input_generator 0.1.0
#27
github-actions[bot]
closed
9 months ago
0
Prepared for v0.0.4 (bugfix and refactor)
#26
kohei-noda-qcrg
closed
9 months ago
0
Create standard IVO input
#25
kohei-noda-qcrg
closed
9 months ago
0
Release dcaspt2_input_generator 0.0.3
#24
github-actions[bot]
closed
9 months ago
0
Resolved an issue that appeared to hang during sum_dirac_dfcoef execution using QProcess
#23
kohei-noda-qcrg
closed
9 months ago
0
Release dcaspt2_input_generator 0.0.2
#22
github-actions[bot]
closed
9 months ago
0
Don't set table_data.header_info.moltra_info value to False for orbitals outside the MOLTRA range.
#21
kohei-noda-qcrg
closed
9 months ago
0
Release dcaspt2_input_generator 0.0.1
#20
github-actions[bot]
closed
9 months ago
0
Reset version number to 0.0.0
#19
kohei-noda-qcrg
closed
9 months ago
0
Update installation instructions in README
#18
kohei-noda-qcrg
closed
9 months ago
0
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