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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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Prepare 2.3.1
#378
xiki-tempula
closed
1 hour ago
1
Support matplotlib 3.9.0
#377
xiki-tempula
closed
4 days ago
4
fix/update DOIs in JOSS paper draft
#376
orbeckst
closed
1 month ago
3
Update paper.md for authorship
#375
msoroush
closed
1 month ago
0
Add affiliation
#374
brycestx
closed
1 month ago
0
Update paper.md
#373
ptmerz
closed
1 month ago
0
Add Irfan Alibay to paper.md
#372
IAlibay
closed
1 month ago
0
Parallel read and preprocess the data
#371
xiki-tempula
opened
1 month ago
1
adopt SPEC 0 instead of NEP 29
#370
orbeckst
closed
1 month ago
1
switch from NEP29 to SPEC0
#369
orbeckst
closed
1 month ago
0
Move JH from Acknowledgments to Contributions
#368
jhenin
closed
1 month ago
0
Add Ian Kenney to author list
#367
ianmkenney
closed
1 month ago
0
Add HL to author list with affiliation
#366
lee212
closed
1 month ago
1
Add JH to author lists, extra reference
#365
jhenin
closed
1 month ago
2
release 2.3.0
#364
orbeckst
opened
1 month ago
0
add name and minor change
#363
hl2500
closed
1 month ago
0
JOSS paper: Add T. Joseph to authors and grant to acknowledgements
#362
ttjoseph
closed
1 month ago
0
added my name
#361
DrDomenicoMarson
closed
1 month ago
0
prepare 2.3.0 release
#360
xiki-tempula
closed
1 month ago
1
Speed up the read/preprocess in ABFE workflow
#359
xiki-tempula
opened
1 month ago
4
Improve the error handling in the backward and forward convergence
#358
xiki-tempula
closed
1 month ago
2
Speed up the MBAR calculation
#357
xiki-tempula
closed
1 month ago
2
capitalize GROMACS in documentation code example
#356
helmutcarter
closed
1 month ago
0
Fix #350
#355
xiki-tempula
closed
3 months ago
2
Update versioneer
#354
xiki-tempula
closed
3 months ago
1
clarify docs
#353
xiki-tempula
closed
1 month ago
1
alchemlyb on py 3.12 fails with versioneer issues
#352
orbeckst
closed
3 months ago
0
Fix #345
#351
xiki-tempula
closed
3 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
3 months ago
0
Support for FEP calculation in LAMMPS
#349
jaclark5
opened
3 months ago
0
Lammps Support
#348
jaclark5
opened
3 months ago
1
Docs clarification relating to matrix?
#347
davidlmobley
closed
1 month ago
5
2.2.0 release
#346
xiki-tempula
closed
3 months ago
9
Run the TestInit.test_nofilematch test in a tempdir
#345
xiki-tempula
closed
3 months ago
0
2.2.0 release
#344
xiki-tempula
closed
3 months ago
3
Deprecate pyarrow dependency as for pandas 3.0
#343
xiki-tempula
opened
6 months ago
0
Fix 341
#342
xiki-tempula
closed
6 months ago
1
deprecate python 3.8
#341
xiki-tempula
closed
6 months ago
0
Fix #331
#340
xiki-tempula
closed
6 months ago
3
MRS comments
#339
mrshirts
closed
6 months ago
2
Fix 337
#338
xiki-tempula
closed
6 months ago
2
`statistical_inefficiency` should raise an error when not given `series`
#337
VOD555
closed
6 months ago
1
Installing into Python 3.9 and 3.10 environments pulls in the wrong version of jaxlib
#336
lohedges
closed
3 months ago
14
error when running abfe workflow-possible installation issue
#335
lwhitm1
closed
8 months ago
15
Parquet file can now save metadata
#331
xiki-tempula
closed
6 months ago
0
Handling with nan values in amber output files
#330
yanze039
closed
11 months ago
6
Help needed for plotting convergence curves
#329
pallavsen007
closed
10 months ago
3
Draft for a JOSS paper
#328
xiki-tempula
opened
1 year ago
44
Make JAX optional
#327
xiki-tempula
opened
1 year ago
2
ValueError will be raised if concatenated amber output file has been ingested
#326
xiki-tempula
closed
1 year ago
4
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