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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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The statistical inefficiency is logged at the debug level
#325
xiki-tempula
closed
1 year ago
1
Correct the old style logging.
#324
xiki-tempula
closed
1 year ago
2
Correct some logging messages
#323
xiki-tempula
closed
1 year ago
0
Enable MBAR to do bootstrap error estimation
#322
xiki-tempula
closed
1 year ago
1
New dependency to be added to the 2.1.0 release
#321
xiki-tempula
closed
1 year ago
8
enable bootstrap
#320
xiki-tempula
closed
1 year ago
0
Fix #318
#319
xiki-tempula
closed
1 year ago
1
alchemlyb.visualisation.plot_convergence cannot handel the case where the final error is NaN
#318
xiki-tempula
closed
1 year ago
0
parquet parser for dataframe serialisation
#317
xiki-tempula
closed
1 year ago
8
An engine agonistic parser
#316
xiki-tempula
closed
1 year ago
0
Behaviour of amber parser on file with duplicated time
#315
xiki-tempula
closed
1 year ago
5
The behaviour of Ti estimator on amber output
#314
xiki-tempula
closed
1 year ago
4
Change the documentation to make the behaviour of dir in ABFE pipeline more clear
#312
xiki-tempula
closed
1 year ago
1
the dir keyword in ABFE pipeline no longer accepts wildcard
#311
xiki-tempula
closed
1 year ago
0
309 make pip test work in m1 mac
#310
xiki-tempula
closed
1 year ago
3
Make pip test work in M1 Mac
#309
xiki-tempula
closed
1 year ago
0
Prepare 2.0.1
#308
xiki-tempula
closed
1 year ago
1
Fix the docs
#307
xiki-tempula
closed
1 year ago
1
Wrong doc
#306
xiki-tempula
closed
1 year ago
0
A new release
#305
xiki-tempula
closed
1 year ago
10
TI with gaussian quadrature
#304
hl2500
closed
1 year ago
20
Use loguru
#303
xiki-tempula
closed
1 year ago
3
Gaussian Quadrature for TI
#302
hl2500
closed
1 year ago
5
Using loguru
#301
xiki-tempula
closed
1 year ago
3
Fix the dE method for AMBER
#300
xiki-tempula
closed
1 year ago
5
The dE method in decorrelating the u_nk data is not actually dE
#299
xiki-tempula
closed
1 year ago
2
intersphinx links to pymbar do not resolve
#297
orbeckst
closed
1 year ago
2
The output of the function `statistical_inefficiency` doesn't include statistical inefficiency value
#295
VOD555
closed
1 year ago
8
finalize for release 2.0.0
#292
orbeckst
closed
1 year ago
1
release 2.0.0
#291
orbeckst
closed
1 year ago
6
Make output directory when it didn't exist for workflow
#290
xiki-tempula
closed
1 year ago
1
Raise Exception when no file has been matched in ABFE workflow
#289
xiki-tempula
closed
1 year ago
1
Error in reading amber energy files
#287
xiki-tempula
closed
1 year ago
6
doc/reST fixes in convergence.py (reduces warnings)
#286
orbeckst
closed
1 year ago
2
Fix #284
#285
xiki-tempula
closed
1 year ago
5
Deprecation of AutoMBAR
#284
xiki-tempula
closed
1 year ago
2
finalized CHANGELOG
#283
orbeckst
closed
1 year ago
1
Fix #276
#282
xiki-tempula
closed
1 year ago
2
refactor ABFE tests
#281
xiki-tempula
closed
1 year ago
1
Blackfy the code
#280
xiki-tempula
closed
1 year ago
3
patch release 1.0.1
#279
orbeckst
closed
1 year ago
8
Use fixture for the test
#278
xiki-tempula
closed
1 year ago
8
fix rtd
#277
xiki-tempula
closed
1 year ago
1
ABFE workflow cannot handle 0 or False for forwrev
#276
xiki-tempula
closed
1 year ago
0
Slicing will no longer drop the NaN rows
#275
xiki-tempula
closed
1 year ago
2
NAMD - decorrelation and equilibration detection fails in v0.7 and 1.0
#274
EzryStIago
closed
1 year ago
7
AMBER parser had a "too strict" regex to extract values
#273
DrDomenicoMarson
closed
1 year ago
10
AMBER dVdl convert to pandas error
#272
fr-0zt
closed
1 year ago
8
test on python 3.11
#269
orbeckst
closed
1 year ago
3
pymbar4
#268
xiki-tempula
closed
1 year ago
3
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