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shirtsgroup
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physical_validation
Physical validation of molecular simulations
https://physical-validation.readthedocs.io
MIT License
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Test on Python 3.9
#98
mattwthompson
closed
3 years ago
2
Bump actions/setup-python from v2.2.0 to v2.2.1
#97
dependabot[bot]
closed
3 years ago
1
Bump actions/setup-python from v2.1.4 to v2.2.0
#96
dependabot[bot]
closed
3 years ago
1
Add .lgtm.yml
#95
ptmerz
closed
3 years ago
3
Fix estimate_interval return value
#94
ptmerz
closed
3 years ago
2
estimate_interval returns None instead of estimated interval
#93
ptmerz
closed
3 years ago
0
LGTM configuration
#92
ptmerz
closed
3 years ago
3
Add .DS_Store files to .gitignore
#91
ptmerz
closed
3 years ago
0
Introduce regression tests for NPT ensemble checks
#90
ptmerz
closed
3 years ago
2
Introduce regression tests for NVT ensemble checks
#89
ptmerz
closed
3 years ago
1
Allow user to choose plot file format
#88
ptmerz
closed
3 years ago
1
Do a better job of checking whether required data is provided
#87
ptmerz
closed
3 years ago
0
Implement bootstrapping seed for kinetic energy checks
#86
ptmerz
closed
3 years ago
2
Expose bootstrapping seed for ensemble checks
#85
ptmerz
closed
3 years ago
1
Fix examples linting
#84
ptmerz
closed
3 years ago
0
Add some tests for physical_validation.util.kinetic_energy
#83
ptmerz
closed
3 years ago
1
Add Python 3.9 support
#82
ptmerz
closed
3 years ago
0
Bump actions/setup-python from v1 to v2.1.4
#81
dependabot[bot]
closed
3 years ago
2
Remove python 2 support
#80
ptmerz
closed
3 years ago
6
Add dependabot
#79
mattwthompson
closed
3 years ago
6
Fix linting errors
#78
ptmerz
closed
3 years ago
1
Fix short trajectory plotting
#77
ptmerz
closed
3 years ago
3
kinetic enegy distribution from flatparser
#76
spheex
closed
3 years ago
3
String formatting issue in kinetic energy check_mean_std
#75
cwalker7
closed
3 years ago
3
How are we going to use Milestones?
#74
tlfobe
closed
4 years ago
1
Made some minor changes to the language
#73
nabraham47
closed
3 years ago
1
Adding codecov + lgtm to CI
#72
tlfobe
closed
4 years ago
2
Rewrite Data Classes Using Pydantic
#71
SimonBoothroyd
opened
4 years ago
5
Enable LGTM and Codecov
#70
SimonBoothroyd
closed
4 years ago
3
Switch license to MIT
#69
mattwthompson
closed
3 years ago
2
Remove legacy version shipped with GROMACS
#68
ptmerz
opened
4 years ago
0
Check / prove that integrator test is valid for temperature / pressure coupling
#67
ptmerz
opened
4 years ago
1
Apply isort, black and flake8 linting
#66
SimonBoothroyd
closed
4 years ago
2
Review code-level documentation
#65
ptmerz
closed
3 years ago
2
Update/tweak the tutorials
#64
mrshirts
closed
3 years ago
4
conda-forge to-do list
#63
mattwthompson
closed
2 years ago
17
License discussion
#62
mattwthompson
closed
3 years ago
13
Adding grand, semigrand, and Gibbs ensemble
#61
mrshirts
closed
4 years ago
0
Investigate physical validation of anisotropic pressure coupling
#60
ptmerz
opened
4 years ago
0
physical_validation needs testing!
#59
ptmerz
closed
3 years ago
4
Set up CI trough Github actions
#58
ptmerz
closed
4 years ago
1
Use fancy repo badges
#57
ptmerz
closed
3 years ago
4
Obsolete Github pages deployment
#56
ptmerz
closed
3 years ago
1
Evaluate use of other packages reading molecular simulation result files
#55
ptmerz
opened
4 years ago
5
Add example for usage with OpenMM
#54
ptmerz
closed
3 years ago
8
Add parser for AMBER
#53
ptmerz
opened
4 years ago
1
Add parser for HOOMD
#52
ptmerz
opened
4 years ago
4
Add parser for LAMMPS results
#51
ptmerz
closed
3 years ago
3
Add more real-world examples to documentation
#50
ptmerz
closed
3 years ago
5
Make sure that documentation is beginner-friendly
#49
ptmerz
closed
3 years ago
6
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