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molssi-seamm
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molsystem
Molsystem provides a general class for handling molecular and periodic systems
GNU Lesser General Public License v3.0
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Added handling of the k-mesh for periodic systems
#31
paulsaxe
closed
2 years ago
1
Added charge, spin multiplicity and active orbitals to configurations
#30
paulsaxe
closed
2 years ago
1
Add the star schema for properties to the database.
#29
paulsaxe
closed
2 years ago
2
implements rdkit_.py w/ tests
#28
SinaMostafanejad
closed
2 years ago
3
Enhancements to support ReaxFF
#27
paulsaxe
closed
3 years ago
2
Bugfixes in support of PyXtal
#26
paulsaxe
closed
3 years ago
1
Alternate symmetry information in a CIF file causes problems.
#25
paulsaxe
closed
3 years ago
0
Reading an XYZ file results in Y coordinate == Z coordinate
#24
paulsaxe
closed
3 years ago
0
Writing XYZ file gives all coordinates as zero.
#23
paulsaxe
closed
3 years ago
0
System handling
#22
paulsaxe
closed
3 years ago
0
Switched from yap to black in CI
#21
paulsaxe
closed
3 years ago
1
A quite substantial rewrite mainly of the templates & subsets.
#20
seamm
closed
3 years ago
4
Bugfix: system was not properly cleared before reading in data.
#19
seamm
closed
3 years ago
1
Adding ability to set coordinates and remove atoms and bonds.
#18
seamm
closed
3 years ago
10
Issue#16 Problem setting the cell in periodic systems.
#17
seamm
closed
3 years ago
0
Crash setting cell in Packmol step (Eliseo's bug)
#16
paulsaxe
closed
3 years ago
1
Hotfix for missed code with hydrogen atoms needed for atom typing.
#15
seamm
closed
3 years ago
1
Changes for the new system classes.
#14
paulsaxe
closed
3 years ago
3
Switching to SQLite
#13
paulsaxe
closed
4 years ago
1
Pin numpy to latest version 1.19.0
#12
pyup-bot
closed
4 years ago
0
Pin yapf to latest version 0.30.0
#11
pyup-bot
closed
4 years ago
0
Pin twine to latest version 3.2.0
#10
pyup-bot
closed
4 years ago
0
Pin tox to latest version 3.16.1
#9
pyup-bot
closed
4 years ago
0
Pin sphinx to latest version 3.1.1
#8
pyup-bot
closed
4 years ago
0
Pin pytest-runner to latest version 5.2
#7
pyup-bot
closed
4 years ago
0
Pin pytest to latest version 5.4.3
#6
pyup-bot
closed
4 years ago
0
Pin jinja2 to latest version 2.11.2
#5
pyup-bot
closed
4 years ago
0
Pin flake8 to latest version 3.8.3
#4
pyup-bot
closed
4 years ago
0
Pin coverage to latest version 5.1
#3
pyup-bot
closed
4 years ago
1
Completed the initial implementation
#2
paulsaxe
closed
4 years ago
3
Initial Update
#1
pyup-bot
closed
4 years ago
0
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