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alchemlyb on py 3.12 fails with versioneer issues

bug

CIcontinuous integrationcontinuous integration

installationInstallation process (pip, conda) and dependency issues.Installation process (pip, conda) and dependency issues.

Status: Closed (completed).

#352 In alchemistry/alchemlyb;

· by orbeckst was closed on Apr 1, 2024

The data_fraction column in forward_backward_convergence will be scaled by the unit converter in ABFE workflow

bug

workflows

Status: Closed (completed).

#350 In alchemistry/alchemlyb;

· by xiki-tempula was closed on Apr 1, 2024

Correct some logging messages

bug

logging

Status: Closed (completed).

#323 In alchemistry/alchemlyb;

· by xiki-tempula was closed on Jun 8, 2023

 ·  

2.1.0

Error in reading amber energy files

AMBERMD engineMD engine

bug

parsers

Status: Closed (completed).

#287 In alchemistry/alchemlyb;

· by xiki-tempula was closed on Dec 10, 2022

ABFE workflow cannot handle 0 or False for forwrev

bug

workflows

Status: Closed (completed).

#276 In alchemistry/alchemlyb;

· by xiki-tempula was closed on Dec 9, 2022

 ·  

1.0.1

NAMD - decorrelation and equilibration detection fails in v0.7 and 1.0

bug

NAMDMD engineMD engine

preprocessors

Status: Closed (completed).

#274 In alchemistry/alchemlyb;

· by EzryStIago was closed on Dec 5, 2022

frequent codecov upload failures

bug

CIcontinuous integrationcontinuous integration

Status: Closed (completed).

#262 In alchemistry/alchemlyb;

· by orbeckst was closed on Nov 1, 2022

pytest-xdist fails with an error related to py.log

bug

CIcontinuous integrationcontinuous integration

Status: Closed (completed).

#257 In alchemistry/alchemlyb;

· by orbeckst was closed on Oct 25, 2022

Amber parser incorrectly set the time when reading dHdL/ u_nk values

AMBERMD engineMD engine

bug

parsers

Status: Closed (completed).

#221 In alchemistry/alchemlyb;

· by DrDomenicoMarson was closed on Sep 14, 2022

new version of pandas >=1.4 breaks NAMD-based test due to change in DataFrame column order

bug

NAMDMD engineMD engine

testing

Status: Closed (completed).

#200 In alchemistry/alchemlyb;

· by xiki-tempula was closed on Jun 30, 2022

 ·  

0.7.0

statistical_inefficiency does not slice data frame

bug

preprocessors

Status: Closed (completed).

#198 In alchemistry/alchemlyb;

· by ptmerz was closed on Jul 7, 2022

alchemlyb.concat cannot handle empty list as input

bug

Status: Closed (completed).

#150 In alchemistry/alchemlyb;

· by xiki-tempula was closed on Jul 13, 2021