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alchemistry
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alchemlyb
the simple alchemistry library
https://alchemlyb.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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zenodo did not create archive for 2.3.2
#393
orbeckst
closed
4 hours ago
5
fixed one remaining wrong date in CHANGES
#391
orbeckst
closed
1 day ago
1
Prepare for 2.3.2
#390
xiki-tempula
closed
1 week ago
7
release 2.3.2 for JOSS publication
#389
orbeckst
closed
1 week ago
1
fix dates in CHANGELOG
#388
orbeckst
closed
1 day ago
2
Minor changes to the paper
#387
xiki-tempula
closed
2 weeks ago
3
Changes to paper
#386
srmnitc
closed
2 weeks ago
4
switch from setup.py to pyproject.toml
#385
orbeckst
opened
1 month ago
2
replace doc footer
#384
orbeckst
closed
1 month ago
2
[JOSS] inconsistent author list between docs and AUTHORS
#383
orbeckst
closed
1 month ago
3
[JOSS] Adding tutorials and link to documentation
#382
ryankzhu
closed
1 month ago
0
Moving average
#381
jaclark5
opened
1 month ago
7
Convergence of FE trajectory with moving average
#380
jaclark5
opened
1 month ago
0
Add a tutorial section
#379
xiki-tempula
closed
1 month ago
4
Prepare 2.3.1
#378
xiki-tempula
closed
1 month ago
1
Support matplotlib 3.9.0
#377
xiki-tempula
closed
2 months ago
4
fix/update DOIs in JOSS paper draft
#376
orbeckst
closed
3 months ago
3
Update paper.md for authorship
#375
msoroush
closed
3 months ago
0
Add affiliation
#374
brycestx
closed
3 months ago
0
Update paper.md
#373
ptmerz
closed
3 months ago
0
Add Irfan Alibay to paper.md
#372
IAlibay
closed
3 months ago
0
Parallel read and preprocess the data
#371
xiki-tempula
opened
3 months ago
1
adopt SPEC 0 instead of NEP 29
#370
orbeckst
closed
3 months ago
1
switch from NEP29 to SPEC0
#369
orbeckst
closed
3 months ago
0
Move JH from Acknowledgments to Contributions
#368
jhenin
closed
3 months ago
0
Add Ian Kenney to author list
#367
ianmkenney
closed
3 months ago
0
Add HL to author list with affiliation
#366
lee212
closed
3 months ago
1
Add JH to author lists, extra reference
#365
jhenin
closed
3 months ago
2
release 2.3.0
#364
orbeckst
closed
1 month ago
0
add name and minor change
#363
hl2500
closed
3 months ago
0
JOSS paper: Add T. Joseph to authors and grant to acknowledgements
#362
ttjoseph
closed
3 months ago
0
added my name
#361
DrDomenicoMarson
closed
3 months ago
0
prepare 2.3.0 release
#360
xiki-tempula
closed
3 months ago
1
Speed up the read/preprocess in ABFE workflow
#359
xiki-tempula
opened
3 months ago
4
Improve the error handling in the backward and forward convergence
#358
xiki-tempula
closed
3 months ago
2
Speed up the MBAR calculation
#357
xiki-tempula
closed
3 months ago
2
capitalize GROMACS in documentation code example
#356
helmutcarter
closed
3 months ago
0
Fix #350
#355
xiki-tempula
closed
5 months ago
2
Update versioneer
#354
xiki-tempula
closed
5 months ago
1
clarify docs
#353
xiki-tempula
closed
3 months ago
1
alchemlyb on py 3.12 fails with versioneer issues
#352
orbeckst
closed
5 months ago
0
Fix #345
#351
xiki-tempula
closed
5 months ago
2
The data_fraction column in forward_backward_convergence will be scaled by the unit converter in ABFE workflow
#350
xiki-tempula
closed
5 months ago
0
Support for FEP calculation in LAMMPS
#349
jaclark5
opened
5 months ago
0
Lammps Support
#348
jaclark5
opened
5 months ago
4
Docs clarification relating to matrix?
#347
davidlmobley
closed
3 months ago
5
2.2.0 release
#346
xiki-tempula
closed
5 months ago
9
Run the TestInit.test_nofilematch test in a tempdir
#345
xiki-tempula
closed
5 months ago
0
2.2.0 release
#344
xiki-tempula
closed
5 months ago
3
Deprecate pyarrow dependency as for pandas 3.0
#343
xiki-tempula
opened
8 months ago
0
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