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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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Fix kinetic energy regression plot
#196
ptmerz
closed
2 years ago
1
Update paper.md
#195
mrshirts
closed
2 years ago
2
Bump actions/setup-python from 2.2.2 to 2.3.0
#194
dependabot[bot]
closed
2 years ago
1
Bump version number to reflect addition of conda installation instructions
#193
ptmerz
closed
2 years ago
0
Bump documentation version to 1.0.0
#192
ptmerz
closed
2 years ago
1
Add installation instructions for conda
#191
ptmerz
closed
2 years ago
0
Update misc configuration files with proper license and e-mail address
#190
ptmerz
closed
2 years ago
1
Automatize doc/conf.py versions to simplify release process
#189
ptmerz
closed
2 years ago
2
Fix lgtm.com analysis
#188
ptmerz
closed
2 years ago
2
Fix documentation links, minor edits
#187
ptmerz
closed
2 years ago
1
Clarify a sentence in documentation
#186
ptmerz
closed
2 years ago
0
Small documentation fixes
#185
ptmerz
closed
2 years ago
0
Fix documentation error
#184
ptmerz
closed
2 years ago
2
Bump actions/checkout from 2.3.5 to 2.4.0
#183
dependabot[bot]
closed
2 years ago
3
Enable muVT
#182
ptmerz
closed
2 years ago
1
Clarify that when using 2D ensemble check, also the true dP is only estimated.
#181
ptmerz
closed
2 years ago
0
Prepare ObservableData for muVT
#180
ptmerz
closed
2 years ago
1
Prepare ensemble data structure to accept muVT
#179
ptmerz
closed
2 years ago
1
Allow multidimensional trajectories to skip preparation
#178
ptmerz
closed
2 years ago
1
Bump actions/checkout from 2.3.4 to 2.3.5
#177
dependabot[bot]
closed
2 years ago
1
The equipartition function fails to plot figures for rotational D.O.F in an edge case
#176
wehs7661
closed
2 years ago
2
Bump codecov/codecov-action from 2.0.2 to 2.1.0
#175
dependabot[bot]
closed
2 years ago
1
Bump codecov/codecov-action from 2.0.2 to 2.0.3
#174
dependabot[bot]
closed
3 years ago
4
Bump codecov/codecov-action from 1.5.2 to 2.0.2
#173
dependabot[bot]
closed
3 years ago
1
Bump codecov/codecov-action from 1.5.2 to 2.0.1
#172
dependabot[bot]
closed
3 years ago
2
Bump codecov/codecov-action from 1.5.2 to 2.0.0
#171
dependabot[bot]
closed
3 years ago
5
Bump codecov/codecov-action from 1.5.0 to 1.5.2
#170
dependabot[bot]
closed
3 years ago
2
suggestions/additions for JOSS paper
#169
mrshirts
closed
3 years ago
1
Documentation suggestions
#168
mrshirts
closed
2 years ago
1
Update simulation_data.rst
#167
mrshirts
closed
3 years ago
1
make notebooks clearer
#166
mrshirts
closed
2 years ago
4
Update userguide.rst
#165
mrshirts
closed
3 years ago
1
Improve histogram binning
#164
ptmerz
closed
3 years ago
1
Final check of the documentation
#163
wehs7661
closed
2 years ago
22
Add nbsphinx to readthedocs build
#162
ptmerz
closed
3 years ago
0
Minor output improvements
#161
ptmerz
closed
3 years ago
1
Remove deprecated linting option
#160
ptmerz
closed
3 years ago
0
Make LAMMPS units accessible
#159
ptmerz
closed
3 years ago
1
Update docs and examples
#158
ptmerz
closed
3 years ago
1
Add input check for units
#157
ptmerz
closed
3 years ago
1
Bump codecov/codecov-action from 1 to 1.5.0
#156
dependabot[bot]
closed
3 years ago
0
Bump conda-incubator/setup-miniconda from 2 to 2.1.1
#155
dependabot[bot]
closed
3 years ago
0
Bump actions/checkout from 2 to 2.3.4
#154
dependabot[bot]
closed
3 years ago
0
Fix small output error
#153
ptmerz
closed
3 years ago
1
Check whether required data is provided
#152
ptmerz
closed
3 years ago
1
Introduce type hints, remove defaults for internal functions
#151
ptmerz
closed
3 years ago
0
Rename equipartition labels
#150
ptmerz
closed
3 years ago
1
Finish bootstrap renaming
#149
ptmerz
closed
3 years ago
0
GROMACS interface was using the wrong entry for the mass
#148
ptmerz
closed
3 years ago
0
Encourage use of numpy arrays / flat file parser
#147
ptmerz
closed
3 years ago
1
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