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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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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
include Python 3.11 in test matrix
#267
orbeckst
closed
1 year ago
1
small fixes for 1.0.1
#266
orbeckst
closed
1 year ago
1
added citations
#264
orbeckst
closed
1 year ago
2
update coverage CI action
#263
orbeckst
closed
1 year ago
1
frequent codecov upload failures
#262
orbeckst
closed
1 year ago
5
finalize 1.0.0
#261
orbeckst
closed
1 year ago
2
Default the plotting unit to None
#260
xiki-tempula
closed
1 year ago
3
re-enable pytest-xdist once 3.0.x is available on conda-forge
#259
orbeckst
closed
1 year ago
0
temporarily disable pytest-xdist
#258
orbeckst
closed
1 year ago
2
pytest-xdist fails with an error related to py.log
#257
orbeckst
closed
1 year ago
1
Raise except instead of continuing
#256
DrDomenicoMarson
closed
1 year ago
11
update to deploy workflow
#255
orbeckst
closed
1 year ago
1
Clean up the iloc in the tests
#254
xiki-tempula
closed
1 year ago
7
Use new testfiles and increase coverage to 100% for amber parser
#253
DrDomenicoMarson
closed
1 year ago
7
delta_f_, d_delta_f_, states_ are view of the original object in estimator.
#252
xiki-tempula
closed
1 year ago
6
plot_mbar_overlap_matrix(mbar_coul.overlap_matrix) Error
#251
jinfeng-data
closed
1 year ago
6
Remove the 'dhdl' method in decorrelating the u_nk
#250
xiki-tempula
closed
1 year ago
1
Make the error optional for plot_convergence
#249
xiki-tempula
closed
1 year ago
1
Fix dhdl2series and u_nk2series would not reattach the unit
#248
xiki-tempula
closed
1 year ago
1
Default the unit of the plotting function to None
#247
xiki-tempula
closed
1 year ago
4
User shouldn't be able to change the estimator attribute
#246
xiki-tempula
closed
1 year ago
1
Edited the docs to clarify `units` behavior
#245
DrDomenicoMarson
closed
1 year ago
1
Could we add an "energy_unit" attribute to the estimators?
#244
DrDomenicoMarson
closed
1 year ago
13
Add extract description in docs
#243
DrDomenicoMarson
closed
1 year ago
1
AMBER2022 - DV/DL=0.000 with lambda scheduling
#242
DrDomenicoMarson
opened
1 year ago
10
Why test with exception in test_import?
#241
DrDomenicoMarson
closed
1 year ago
5
Introduced the "extract" function to all the parsers, with relative tests
#240
DrDomenicoMarson
closed
1 year ago
15
add R_c (convergence fraction) convergence analysis
#239
xiki-tempula
closed
1 year ago
11
AMBER: are we too permissive in reading the files? (and also we are doing a double-reading?
#238
DrDomenicoMarson
closed
1 year ago
6
replaced useless function "any_none()" with a check for "None in"
#237
DrDomenicoMarson
closed
1 year ago
2
AMBER: why reinventing the wheel with any_none?
#236
DrDomenicoMarson
closed
1 year ago
0
addressing #FIXME and #NOTE about reading integers/float while parsing files
#235
DrDomenicoMarson
closed
1 year ago
1
AMBER: testing invalid files all together?
#234
DrDomenicoMarson
closed
1 year ago
1
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
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