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Becksteinlab
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MDPOW
Calculation of water/solvent partition coefficients with Gromacs.
https://mdpow.readthedocs.io
GNU General Public License v3.0
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test data not included in installable package
#293
orbeckst
closed
1 week ago
3
auto-deploy GHA workflow
#292
orbeckst
closed
1 week ago
1
[CI] automatically deploy to PyPi
#291
orbeckst
closed
1 week ago
2
change Python support to 3.10 - 3.12
#290
orbeckst
closed
1 week ago
1
[CI] no GROMACS 2023.1 package for macOS with Python 3.10
#288
orbeckst
closed
1 week ago
1
update versioneer
#287
orbeckst
closed
1 week ago
2
Python 3.9 test fails due jax not properly declaring its python compatibility
#286
orbeckst
closed
1 week ago
2
update versioneer
#285
orbeckst
closed
1 week ago
0
Update .readthedocs.yaml
#284
orbeckst
closed
1 week ago
2
enable Python 3.11 and 3.12
#283
orbeckst
closed
1 week ago
0
replace scipy.integrate.simps with simpson
#282
orbeckst
closed
1 week ago
2
update how simpson integration is called
#281
orbeckst
closed
1 week ago
0
readthedocs build fails
#280
orbeckst
closed
1 week ago
0
Fix stage checking
#278
a-ws-m
closed
1 week ago
3
remove logger for SI in mdpow.fep
#276
VOD555
closed
1 year ago
1
logger in mdpow prints out correlation time (g/2) as the statistical inefficiency (g)
#275
VOD555
closed
1 year ago
0
Obscure TypeError when supplying unused kwargs to `Gsolv`
#273
a-ws-m
opened
1 year ago
1
Simulation stages cannot be restarted in case of an error
#272
a-ws-m
closed
1 week ago
1
use black for unified formatting
#271
orbeckst
closed
1 year ago
0
Black formatting
#269
a-ws-m
closed
1 year ago
5
initial dihedrals
#268
cadeduckworth
closed
4 days ago
2
Use OOP forcefields
#267
a-ws-m
closed
1 year ago
20
setting different temperature in MDP files leads to incorrect free energies
#266
orbeckst
opened
1 year ago
2
initialize guess_atoms function PR
#264
cadeduckworth
closed
1 year ago
4
Review all kwargs and consistency in top-level function calls
#263
cadeduckworth
closed
1 year ago
2
add solvents kwarg to build_universe in mdpow.workflows.dihedrals
#262
cadeduckworth
closed
1 year ago
1
Correct/Modify intersphinx mapping for workflows module docs
#261
cadeduckworth
closed
4 days ago
1
Suppress matplotlib or seaboarn incomplete figure output when using dihedrals workflow in Jupyter notebook
#260
cadeduckworth
opened
1 year ago
0
dihedrals workflow violin plot hue order
#259
cadeduckworth
opened
1 year ago
0
update to mamba-org/setup-micromamba
#258
orbeckst
closed
1 year ago
3
use relative imports inside MDPOW
#257
orbeckst
closed
1 year ago
2
support GROMACS 2022 and 2023
#256
orbeckst
closed
1 year ago
0
test on GROMACS 2022 and 2023
#255
orbeckst
closed
1 year ago
5
update tests that follow old nose style
#254
orbeckst
closed
1 year ago
0
replace AutoMBAR with MBAR
#253
orbeckst
closed
1 year ago
1
[CI] GROMACS installation uninstalls mdanalysis
#252
orbeckst
closed
1 year ago
3
[CI] update micromamba set up
#251
orbeckst
closed
1 year ago
0
Update statistical inefficiency calculation with statistical_inefficiency in alchemlyb 2.1.0
#250
VOD555
closed
1 year ago
2
drop python 3.7 and testing improvements
#249
orbeckst
closed
1 year ago
17
remove support for Python 3.7
#248
orbeckst
closed
1 year ago
0
update banner logging
#247
orbeckst
closed
1 year ago
1
update to use pymbar >= 4.0
#246
orbeckst
closed
1 year ago
1
Fix import error in workflows base module (develop branch)
#245
cadeduckworth
closed
1 year ago
2
Create MDPOW Project Analysis Output Manifest DataFrame/CSV
#244
cadeduckworth
opened
1 year ago
0
Dihedral Plots: RDKit Mol Object
#243
cadeduckworth
closed
1 year ago
42
Periodic Angle Padding
#242
cadeduckworth
closed
1 year ago
4
Convert to df.loc or df.iloc Pandas method for copying and augmenting dihedral angles data in results DataFrame
#241
cadeduckworth
closed
1 year ago
0
Revisit method for parsing solvent input for plots in MDPOW.mdpow.workflows.dihedrals
#240
cadeduckworth
closed
1 year ago
0
Determine if scipy or pytest responsible for version-specific failure
#239
cadeduckworth
closed
1 year ago
3
Add test to verify that dihedral analysis plots are labeled with the correct molecule and dihedral atom group
#238
cadeduckworth
closed
1 year ago
1
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