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Becksteinlab
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GromacsWrapper
GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
https://gromacswrapper.readthedocs.org
GNU General Public License v3.0
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[CI] remove micromamba pin
#302
orbeckst
opened
3 days ago
0
pin micromamba <2
#301
orbeckst
closed
3 days ago
3
comment out micromamba list
#300
orbeckst
closed
3 days ago
1
installation: check gromacs.__version__ / installed version
#299
orbeckst
opened
4 days ago
0
Cron CI failure: timeout in micromamba list
#298
orbeckst
closed
3 days ago
4
add automated deployment workflow
#296
orbeckst
closed
2 weeks ago
1
automatically deploy to PyPi
#295
orbeckst
closed
2 weeks ago
0
testing codecov
#294
orbeckst
opened
3 weeks ago
1
configure codecov
#293
orbeckst
closed
3 weeks ago
1
replaced numpy.NAN,INF with numpy.nan,inf
#292
orbeckst
closed
3 weeks ago
1
replace numpy.NAN with numpy.nan
#290
orbeckst
closed
3 weeks ago
0
Gmx dipoles doesnt work
#289
jshinsato1
closed
3 weeks ago
0
some more regex string fixes; and: use numpy.nan instead of numpy.NAN
#288
hsk17
closed
2 weeks ago
1
codecov coverage dropped to 0%
#287
orbeckst
opened
3 months ago
1
fix "DeprecationWarning: invalid escape sequence '\s'"
#286
orbeckst
closed
3 months ago
1
DeprecationWarning: invalid escape sequence '\s'
#285
orbeckst
closed
3 months ago
1
use importlib.resources instead of pkg_resources
#284
orbeckst
closed
3 months ago
3
replace pkg_resources everywhere
#282
orbeckst
closed
3 months ago
2
release 0.9.0
#281
orbeckst
closed
3 months ago
3
full pyproject.toml support
#280
orbeckst
closed
3 months ago
1
no console scripts installed in 0.9.0
#279
orbeckst
opened
3 months ago
2
update to using pyproject.toml only
#278
orbeckst
closed
3 months ago
0
remove support for old and ancient python versions
#277
orbeckst
closed
3 months ago
2
"Unknown command-line option -include" with cbook.add_mdp_includes()
#276
a-ws-m
opened
3 months ago
1
fix TestAttributeDict
#275
njzjz
closed
3 months ago
1
fix `SyntaxWarning: invalid escape sequence`
#274
njzjz
closed
3 months ago
1
refactor: use importlib instead of pkg_resources
#273
jandom
closed
10 months ago
5
ci: try a simple ci.yaml (experiment)
#272
jandom
closed
10 months ago
4
fix #263: No module named 'pkg_resources'
#271
jandom
closed
10 months ago
1
fix #252: handle keyboard interrupts
#270
jandom
closed
10 months ago
2
fix #214: AttributeDict does not support hasattr
#269
jandom
closed
10 months ago
3
updated CI environments
#268
orbeckst
closed
11 months ago
1
RTD failing
#267
orbeckst
closed
11 months ago
1
updated to versioneer 0.29
#266
orbeckst
closed
11 months ago
1
removed support for Python <= 3.7
#265
orbeckst
closed
11 months ago
10
fix #216: angle parameters are not being read from topology file
#264
jandom
closed
11 months ago
12
Python 3.12: No module named 'pkg_resources'
#263
njzjz
closed
10 months ago
5
AttributeError: module 'gromacs.tools' has no attribute 'Grompp' when using `gmx_mpi` only
#262
oliviertrottier
opened
11 months ago
6
angle parameters are not being read from topology file
#261
brgstfzj
closed
11 months ago
9
drop support for very old Python versions
#259
orbeckst
closed
11 months ago
0
updated RTD config
#258
orbeckst
closed
1 year ago
1
RTD docs build failed
#257
orbeckst
closed
1 year ago
0
make final 0.8.x release
#256
orbeckst
closed
1 year ago
0
test GROMACS 2023.1 (and use Py 3.11 for the all version test)
#255
orbeckst
closed
1 year ago
1
modernized CI workflow
#254
orbeckst
closed
1 year ago
2
mamba installation fails on macOS GH runner
#253
orbeckst
closed
1 year ago
1
Handle KeyboardInterrupts when using `MDRunner.run()`
#252
a-ws-m
closed
10 months ago
1
add GROMACS 2023 to test matrix
#251
orbeckst
closed
1 year ago
1
use pandas.testing.assert_frame_equal
#250
orbeckst
closed
1 year ago
4
do_dssp was replaced by gmx dssp
#249
orbeckst
closed
1 year ago
1
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