8000 Commits · shuail/alchemlyb · GitHub

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Commits

Commits on Jun 19, 2018

change the amber parser to get unitless value
shuail
committed

Commits on Jun 11, 2018

1, fix a bug in estimate the simulation time. 2, fix the bug of mbar lambdas format
shuail
committed

Commits on Feb 12, 2018

resolved merge conflict
shuail
committed

Commits on Jan 17, 2018

Update docs (#55)
orbeckst
authored
Merge pull request #51 from alchemistry/amber-mbar-parse
orbeckst
authored
add u_nk MBAR parser for Amber

brycestx
authored and
orbeckst
committed

Commits on Jan 16, 2018

edits to doc

trje3733
authored and
orbeckst
committed

Commits on Dec 5, 2017

Commits on Nov 23, 2017

Merge pull request #41 from alchemistry/issue-39-subsampling
orbeckst
authored

Commits on Nov 22, 2017

Commits on Nov 21, 2017

use pymbar.timeseries.subsampleCorrelatedData() (Issue #39)

shuail
authored and
orbeckst
committed

Commits on Nov 13, 2017

Pulled amber tests of ti estimators into existing ti_estimators tests.

dotsdl
authored and
orbeckst
committed
improved amber parser tests
orbeckst
committed
add test function for any_none function in amber parser

shuail
authored and
orbeckst
committed
add amber file validation test and switch the file opener to anyopen

shuail
authored and
orbeckst
committed
clean up the amber parser, add logging info etc

shuail
authored and
orbeckst
committed
add amber ti estimator test code

shuail
authored and
orbeckst
committed
add test code to test amber TI parser

shuail
authored and
orbeckst
committed
add the amber TI parser to get dhdl

shuail
authored and
orbeckst
committed

Commits on Nov 11, 2017

Commits on May 27, 2017

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