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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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Consistent use of logger?
#233
DrDomenicoMarson
opened
1 year ago
4
AMBER parser now compare user-provided T with what's read from AMBER files
#232
DrDomenicoMarson
closed
1 year ago
10
ABFE workflow will not read dHdl file if no TI estimator is choosen
#231
xiki-tempula
closed
1 year ago
4
Removed extraction of dHdl avg and components in AMBER parser
#230
DrDomenicoMarson
closed
1 year ago
4
AMBER: regarding #FIXME and #NOTE about reading integers/float while parsing files
#229
DrDomenicoMarson
closed
1 year ago
5
Update the ABFE doc to make it more clear
#228
xiki-tempula
closed
1 year ago
2
AMBER: inconsistent use of ```raise Exception``` / ```logger.exception```
#227
DrDomenicoMarson
closed
1 year ago
4
AMBER: why are we reading AMBER output averages (and not using them)?
#226
DrDomenicoMarson
closed
1 year ago
2
AMBER: temperature reading in parsers and tests.
#225
DrDomenicoMarson
closed
1 year ago
2
AMBER parser now uses "ntpr" information properly (issue #221)
#224
DrDomenicoMarson
closed
2 years ago
6
Somewhat-new AMBER parser
#223
DrDomenicoMarson
closed
2 years ago
6
Amber parser should be improved
#222
DrDomenicoMarson
closed
1 year ago
28
Amber parser incorrectly set the time when reading dHdL/ u_nk values
#221
DrDomenicoMarson
closed
2 years ago
1
issue-#221-Amber parser incorrectly set the time when reading dHdL/ u_nk values
#219
DrDomenicoMarson
closed
2 years ago
20
Refactor the subsampling module to unify the behaviour of equilibrium_detection and statistical_inefficiency
#218
xiki-tempula
closed
2 years ago
6
About the way equilibrium_detection is computed
#217
xiki-tempula
closed
2 years ago
1
test fail with "TypeError: reset_index() got an unexpected keyword argument 'axis'"
#216
orbeckst
closed
2 years ago
1
Fix all the pandas warnings
#215
xiki-tempula
closed
2 years ago
3
remove 3.7 support
#214
xiki-tempula
closed
2 years ago
4
[DOC] conda installation
#213
orbeckst
closed
2 years ago
1
replace deprecated pandas.Float64Index
#211
orbeckst
closed
2 years ago
0
pin pymbar < 4 in CI
#210
orbeckst
closed
2 years ago
1
release 0.7.0
#209
orbeckst
closed
2 years ago
2
release 1.0
#208
orbeckst
closed
1 year ago
12
upgrade to use pymbar 4
#207
orbeckst
closed
1 year ago
1
[TST] avoid evaluating data loader functions in parametrized tests at set-up time
#206
orbeckst
closed
1 year ago
1
pymbar 4.0 and API changes?
#204
mrshirts
closed
2 years ago
9
Should alchemlyb guarantee layout of dataframes?
#203
orbeckst
closed
1 year ago
6
Switch tests to use `.loc` for all `delta_f_` comparisons
#202
dotsdl
closed
1 year ago
2
[CI] account for changed pandas.concat sorting behavior
#201
xiki-tempula
closed
2 years ago
12
new version of pandas >=1.4 breaks NAMD-based test due to change in DataFrame column order
#200
xiki-tempula
closed
2 years ago
1
Sync series and dataframe in statistical_inefficieny()
#199
ptmerz
closed
2 years ago
4
statistical_inefficiency does not slice data frame
#198
ptmerz
closed
2 years ago
1
Added support to anyopen for taking filelike objects; remove broken `.zip` support
#197
dotsdl
closed
2 years ago
7
alchemlyb tutorial in google colab
#196
andresilvapimentel
closed
1 year ago
29
Nothing to see here; testing doc build
#195
dotsdl
closed
2 years ago
8
Set a strict python minimum version for install, add automated pypi deployment
#194
IAlibay
closed
2 years ago
8
Minimum python version isn't being enforced
#193
IAlibay
closed
2 years ago
2
Conda release
#192
xiki-tempula
closed
2 years ago
15
adopt pymbar 3.0.6 and conda for CI
#191
xiki-tempula
closed
2 years ago
8
Add autombar to the convergence analysis list
#190
xiki-tempula
closed
2 years ago
1
Support AutoMBAR in forward and backward convergence
#189
VOD555
closed
2 years ago
1
Implement the base workflow class
#188
xiki-tempula
closed
2 years ago
8
use pymbar 3.0.6
#187
orbeckst
closed
2 years ago
3
CRON CI fails with codecov "Too many uploads"
#186
orbeckst
closed
2 years ago
0
Nan in the load_expanded_ensemble_case_1 dataset
#185
xiki-tempula
closed
1 year ago
5
Error in the load_expanded_ensemble_case_1
#184
xiki-tempula
closed
2 years ago
11
Implement a more robust gmx parser
#183
xiki-tempula
closed
2 years ago
5
prepare release 0.6.0
#181
orbeckst
closed
2 years ago
1
Convergence not installing via pip
#180
csbrasnett
closed
2 years ago
4
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