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alchemistry
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alchemtest
the simple alchemistry test set
https://alchemtest.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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data files for LAMMPS
#95
orbeckst
opened
1 week ago
0
integrate setup.cfg into pyproject.toml
#94
orbeckst
opened
2 months ago
0
using the latest cookiecutter to make maintenance easier
#93
xiki-tempula
closed
6 months ago
1
Need to support python 3.12
#92
xiki-tempula
closed
6 months ago
0
0.9.0 release
#91
xiki-tempula
opened
9 months ago
0
add secret CODECOV token
#90
orbeckst
closed
1 year ago
1
Drop 3.7
#89
xiki-tempula
closed
1 year ago
3
Check ci
#88
xiki-tempula
closed
1 year ago
1
Add gaussian quadrature test
#87
hl2500
closed
1 year ago
1
added tests for the new regex
#86
DrDomenicoMarson
closed
1 year ago
1
Used codecov with token
#85
orbeckst
closed
1 year ago
3
fixed a wrong test file
#84
DrDomenicoMarson
closed
1 year ago
2
update contribution docs
#83
orbeckst
closed
1 year ago
2
release 0.7.0
#82
orbeckst
closed
2 years ago
1
packaging of datafiles triggers deprecation warning
#81
orbeckst
opened
2 years ago
1
Add deploy workflow
#80
orbeckst
closed
2 years ago
1
automate deployment
#79
orbeckst
closed
2 years ago
1
added case for wrong/long number of MBAR states
#78
DrDomenicoMarson
closed
2 years ago
1
adopt NEP29
#77
orbeckst
closed
2 years ago
0
NEP29
#76
xiki-tempula
closed
2 years ago
4
renamed redundant test_getattr_key to test_getattr_dot in test_utils.py
#75
DrDomenicoMarson
closed
2 years ago
1
increase coverage to 100% (test ALL AMBER files and all of __init__)
#74
orbeckst
closed
2 years ago
2
updated versioneer files
#73
orbeckst
closed
6 months ago
9
CI: add pypi package check
#72
orbeckst
closed
2 years ago
4
Added the capability of loading a single test case for AMBER
#71
DrDomenicoMarson
closed
2 years ago
23
Do we have a possible undefined variable in `_version`?
#70
DrDomenicoMarson
closed
1 year ago
2
AMBER - more test file are needed
#69
DrDomenicoMarson
closed
2 years ago
1
AMBER - in "simplesolvated" directory all files are not compressed
#68
DrDomenicoMarson
closed
1 year ago
7
AMBER: why reinventing the wheel with any_none?
#67
DrDomenicoMarson
closed
2 years ago
2
Added the possibility to load a single amber out file to check just the timing
#66
DrDomenicoMarson
closed
2 years ago
5
AMBER tests could be clearer
#65
DrDomenicoMarson
closed
2 years ago
19
support Python 3.10
#64
orbeckst
closed
2 years ago
1
release 0.6.0
#63
orbeckst
closed
2 years ago
2
Better CI for checking the files.
#62
xiki-tempula
opened
2 years ago
7
Fix a typo
#61
xiki-tempula
closed
2 years ago
1
Difficult dataset for the MBAR solver
#60
xiki-tempula
closed
2 years ago
3
[CI] run CRON CI only weekly
#59
orbeckst
closed
2 years ago
1
cron CI fails with codecov "too many uploads"
#58
orbeckst
closed
2 years ago
1
Add NAMD IDWS dataset, lambda 1 -> 0, with interruptions and restarts
#57
ttjoseph
closed
3 years ago
2
About the mission and structure of alchemtest
#56
xiki-tempula
opened
3 years ago
4
Add NAMD test set that contains restarts
#55
ttjoseph
closed
3 years ago
3
docs are not built on RTD on PRs
#54
orbeckst
closed
2 years ago
3
extended tests
#53
orbeckst
closed
3 years ago
4
test GOMC datasets
#52
orbeckst
closed
3 years ago
1
test GROMACS datasets
#51
orbeckst
closed
3 years ago
0
test NAMD datasets
#50
orbeckst
closed
3 years ago
0
test AMBER data sets
#49
orbeckst
closed
2 years ago
1
Fix the type in the readme for the CI
#48
xiki-tempula
closed
3 years ago
1
Get github action to do the test
#47
xiki-tempula
closed
3 years ago
1
New dataset for NAMD IDWS
#46
jhenin
closed
3 years ago
3
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