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SCM-NV
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PLAMS
Python Library for Automating Molecular Simulations
https://www.scm.com/doc/plams
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Use non-interactive backend for plotting tests SO103
#166
dormrod
closed
3 days ago
0
Stop writing rdkit properties to AMS input (not supported by UCS) SO107
#165
robertrueger
closed
3 days ago
0
Fix contains method in KFFile SCMSUITE-8670 SO107
#164
dormrod
closed
1 week ago
0
Stop writing supercell properties to AMS input SCMSUITE-10074 SO107
#163
dormrod
closed
1 week ago
0
Improving and testing plotting tools -- SO103
#162
nfaguirrec
closed
1 week ago
0
Update version.py
#161
bas-rustenburg
closed
1 week ago
0
Add manual trigger to AMSJobLogTailHandler SCMSUITE-10077 SO107
#160
dormrod
closed
1 week ago
1
Work-function-QE support
#159
nfaguirrec
closed
2 weeks ago
0
Use standard logger in log function
#158
dormrod
opened
2 weeks ago
0
Fix RKFHistoryFile to not reuse atoms
#157
dormrod
closed
2 weeks ago
0
Giulio benedini/csv logger
#156
GiulioIlBen
opened
2 weeks ago
1
Add changelog
#155
dormrod
opened
3 weeks ago
3
Bump Version to 2024.204
#154
dormrod
closed
3 weeks ago
0
Add mypy check to CI pipeline
#153
dormrod
closed
2 weeks ago
0
Unit tests, docstrings and minor bugfixes for molecule
#152
dormrod
closed
3 weeks ago
0
Molecule Property Charge is not Propagated to Jobs
#151
patrickmelix
closed
1 month ago
2
Add missing package error and unit tests for molecule interfaces
#150
dormrod
closed
1 month ago
0
add MoleculeFormats example SO--
#149
mhellstr
closed
1 month ago
1
Auto fix2024: Test commit for auto pr
#148
bot-scm
closed
1 month ago
0
Test commit for auto pr
#147
dormrod
closed
1 month ago
0
Add workflow to automatically create fix2024 pr test #1
#146
dormrod
closed
1 month ago
0
Add workflow to automatically create fix2024 PRs SO107
#145
dormrod
closed
1 month ago
1
Rosa Bulo (REB) SCMSUITE-- SO107: Fixed bug in get_density_along_axis…
#144
rebadam
closed
1 month ago
0
Density reb
#143
rebadam
closed
1 month ago
0
Add UCS Support Into AMSResults
#142
dormrod
closed
1 month ago
0
include charges in AMSResults.get_main_ase_atoms() SO103
#141
mhellstr
closed
1 month ago
0
Update ase calculator doc link
#140
dormrod
closed
1 month ago
0
Update author information in setup.py
#139
dormrod
closed
1 month ago
0
Add unit tests for SingleJob and Results classes
#138
dormrod
closed
1 month ago
1
Add visual curve to the He-He dissociation curve example SO--
#137
mhellstr
closed
2 months ago
0
Manual sync of trunk
#136
dormrod
closed
2 months ago
0
Manual Sync of Fix2024
#135
dormrod
closed
2 months ago
0
Manual Sync of Trunk Branches
#134
dormrod
closed
2 months ago
0
WIP: Add ci workflow to run unit tests on pr or merge into main branches S…
#133
dormrod
closed
2 months ago
0
Manual sync from SCM git trunk to GitHub master
#132
dormrod
closed
2 months ago
1
Manual sync from SCM git fix2024 to GitHub fix2024
#131
dormrod
closed
2 months ago
0
Draft: BandFragmentJob
#130
patrickmelix
opened
3 months ago
8
Manual sync from SCM-svn to GitHub from 2024.101 to 2024.102
#129
dormrod
closed
4 months ago
0
Manual sync from SCM-svn to GitHub
#128
dormrod
closed
4 months ago
0
Tag new version
#127
Dmry
closed
2 weeks ago
2
Orca Improvements
#126
patrickmelix
closed
1 year ago
0
CP2K: Fix new MD Output Format
#125
patrickmelix
closed
1 year ago
0
Feature improvement: get_energy_landscape to retrieve state vibrational frequencies
#124
lopeztarifa
closed
2 months ago
1
job.run does not pickle
#123
damdaepark
closed
4 months ago
2
Circular import error while using PLAMS
#122
lopeztarifa
closed
4 months ago
3
Update setup.py to include all explicit dependencies
#121
bas-rustenburg
closed
2 years ago
2
Workflow for testing pip installation of plams
#120
bas-rustenburg
closed
2 years ago
0
Query MultiJob results
#119
lopeztarifa
closed
2 years ago
3
PLAMS unconditionally imports from `scm.utils`
#118
BvB93
closed
2 years ago
1
ASE has been (improperly) made a hard dependency
#117
BvB93
closed
2 years ago
1
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