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MolarVerse
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PQAnalysis
PQAnalysis is a API/CLI python package for the analysis of MD simulations
https://molarverse.github.io/PQAnalysis/
MIT License
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Chore: Rephrasing of atomic_system.py docstring
#106
Lucky-Armin
closed
1 week ago
2
Case sensitivity for xyz2gen and gen2xyz CLI tools
#105
Lucky-Armin
opened
1 week ago
1
Merge dev into main for release v1.2
#104
97gamjak
closed
3 weeks ago
1
Preformance Improvement of traj reader via cython
#103
97gamjak
closed
3 weeks ago
1
Added ipynb as example for shake generation.
#102
Lucky-Armin
closed
3 weeks ago
8
Fix: fixed io.traj_file.api.calculate_frames_of_trajectory_file
#101
97gamjak
closed
3 weeks ago
3
build_nep_traj function error
#100
benjibre
closed
3 weeks ago
0
Release 1.1
#99
galjos
closed
3 weeks ago
2
Feature/xyz reader performance
#98
97gamjak
closed
4 weeks ago
4
Bugfix/trajstop break
#97
galjos
closed
4 weeks ago
2
Frame_generator for single file not stopping
#96
galjos
closed
4 weeks ago
0
Thermal Expansion Coefficient
#95
97gamjak
opened
4 weeks ago
0
Shake Topology Generator example
#94
97gamjak
closed
3 weeks ago
0
Feat: add topology comments when merging topologies
#93
97gamjak
closed
1 month ago
3
Comments of merged topology files are not preserved
#92
Lucky-Armin
closed
1 month ago
1
Feature/integration tests
#91
97gamjak
closed
1 month ago
2
Continue_input
#90
97gamjak
opened
1 month ago
0
Fix: continue_input now giving correct error messages
#89
97gamjak
closed
1 month ago
2
Hotfix/1.0.11
#88
97gamjak
closed
1 month ago
3
fix: logger now working again also for cli tools
#87
97gamjak
closed
1 month ago
2
Add new Changelog.md strategy
#86
97gamjak
closed
1 month ago
0
Hotfix/1.0.9 Fix Add_molecules
#85
97gamjak
closed
1 month ago
2
Logger writing stacktrace
#84
97gamjak
closed
1 month ago
0
continue_input tool not working
#83
Lucky-Armin
closed
1 month ago
1
Merge shake topology files using the add_molecules cli tool
#82
Lucky-Armin
closed
1 month ago
1
fixed dangling output prints
#81
97gamjak
closed
1 month ago
3
Hotfix/1.0.8
#80
97gamjak
closed
1 month ago
1
add_molecules cli tool with .rst file format for the molecule to be added
#79
Lucky-Armin
closed
1 month ago
1
add_molecules cli tool of pqanalysis throws an error with basic input
#78
Lucky-Armin
closed
1 month ago
3
Hotfix/1.0.7
#77
97gamjak
closed
1 month ago
4
Release 1.0.6
#76
galjos
closed
1 month ago
2
Adjust relative tolerance based on input
#75
97gamjak
opened
1 month ago
0
Feature/traj_isclose
#74
galjos
closed
1 month ago
17
Added benchmark groups
#73
galjos
closed
1 month ago
2
Feature/shake gen comments
#72
97gamjak
closed
1 month ago
2
shake_generator comment function
#71
Lucky-Armin
closed
1 month ago
2
Update README.md
#70
Lucky-Armin
closed
1 month ago
2
read_trajectory not working with list as input
#69
Lucky-Armin
closed
1 month ago
1
Extend FrameReader to be only a special case of a base class
#68
97gamjak
opened
1 month ago
0
Feature/rewrite_frame_gen
#66
galjos
closed
1 month ago
3
Feature/com residue traj
#65
97gamjak
closed
1 month ago
2
Implement ExtXYZ Reader
#64
97gamjak
opened
1 month ago
0
Rewrite frame_generator
#63
galjos
closed
1 month ago
0
docs ci running for all branches, but deploys only for main
#62
97gamjak
closed
1 month ago
2
Update docs.yml
#61
97gamjak
closed
1 month ago
2
Update docs.yml
#60
97gamjak
closed
1 month ago
1
Update docs.yml
#59
97gamjak
closed
1 month ago
1
Update docs.yml
#58
97gamjak
closed
1 month ago
1
Update docs.yml
#57
97gamjak
closed
1 month ago
2
Update docs.yml
#56
97gamjak
closed
1 month ago
2
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