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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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Clean up TrajectoryData
#146
ptmerz
closed
3 years ago
1
Clean up ObservableData
#145
ptmerz
closed
3 years ago
1
More GROMACS tests
#144
ptmerz
closed
3 years ago
1
LAMMPS parser bugfix and test
#143
ptmerz
closed
3 years ago
1
Run gmx grompp and mdrun during gromacs test
#142
ptmerz
closed
3 years ago
1
Silence false positive LGTM warning
#141
ptmerz
closed
3 years ago
1
Small improvementes to ensemble regression
#140
ptmerz
closed
3 years ago
0
Increase ensemble regression coverage
#139
ptmerz
closed
3 years ago
1
Remove regression tests with numpy arrays
#138
ptmerz
closed
3 years ago
1
Introduce explicit flat file test
#137
ptmerz
closed
3 years ago
1
Simplify util.trajectory by removing unreachable code
#136
ptmerz
closed
3 years ago
1
Clean up util.kinetic_energy
#135
ptmerz
closed
3 years ago
1
Remove unneeded Jackknife and BCA functions
#134
ptmerz
closed
3 years ago
0
Introduce test of the GROMACS parser
#133
ptmerz
closed
3 years ago
2
Slightly modernize / improve the GROMACS interface
#132
ptmerz
closed
3 years ago
0
Small fixes to data objects equality and test system time steps
#131
ptmerz
closed
3 years ago
1
Introduce equality for data objects
#130
ptmerz
closed
3 years ago
1
Introduce integrator tests
#129
ptmerz
closed
3 years ago
1
Prepare regression test framework for integrator tests
#128
ptmerz
closed
3 years ago
1
Fix Github actions badges
#127
ptmerz
closed
3 years ago
0
Add additional badges
#126
ptmerz
closed
3 years ago
0
Remove unused functions
#125
ptmerz
closed
3 years ago
1
Add more equipartition regressions
#124
ptmerz
closed
3 years ago
1
Make equipartition random divisions reproducible
#123
ptmerz
closed
3 years ago
0
Introduce equipartition regression test
#122
ptmerz
closed
3 years ago
1
Allow KE equilibration check to run without observable object
#121
ptmerz
closed
3 years ago
0
Fix flat file parser trajectory frame break
#120
ptmerz
closed
3 years ago
1
Fix kinetic energy equipartition plotting
#119
ptmerz
closed
3 years ago
1
Add bootstrap seed for equipartition
#118
ptmerz
closed
3 years ago
1
Rename bs_seed
#117
ptmerz
closed
3 years ago
1
Reconsider default arguments for low-level functions
#116
ptmerz
closed
3 years ago
0
Make trajectory preprocessing optional
#115
ptmerz
closed
3 years ago
1
Simplify trajectory preparation of interval estimate
#114
ptmerz
closed
3 years ago
1
Prepare KE equipartition regression
#113
ptmerz
closed
3 years ago
1
Introduce regression test for kinetic energy distribution check
#112
ptmerz
closed
3 years ago
1
Fix ensemble test warnings
#111
ptmerz
closed
3 years ago
0
Test unimplemented ensembles
#110
ptmerz
closed
3 years ago
1
Add estimate interval regression
#109
ptmerz
closed
3 years ago
1
Replace deprecated np.float()
#108
ptmerz
closed
3 years ago
1
ptmerz-add-total-energy-regression
#107
ptmerz
closed
3 years ago
1
Fixes two simple LGTM warnings
#106
ptmerz
closed
3 years ago
1
Introduce regression tests for NVT ensemble checks
#105
ptmerz
closed
3 years ago
0
Bump actions/setup-python from v2.2.1 to v2.2.2
#104
dependabot[bot]
closed
3 years ago
0
Openmm parallel tempering example
#103
cwalker7
closed
2 years ago
8
Set up an example for the section Kinetic energy validation (equipartition)
#102
wehs7661
closed
3 years ago
0
Fixed typos, missing docstrings, format issues, and minor mistakes of the whole documentation
#101
wehs7661
closed
3 years ago
0
Follow-up from #86 - rename bs_seed and think about additional tests
#100
ptmerz
closed
3 years ago
1
Consider making detect equilibration optional so we can use preprocessed data
#99
cwalker7
closed
3 years ago
1
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
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