Search results

Amber alchemical Error：The floating-point precision of lambda cannot be inconsistent

AMBERMD engineMD engine

Status: Open.

#425 In alchemistry/alchemlyb;

· ECNUwangjn opened on Nov 13, 2024

[CI] windows: micromamba pip installation from zip fails

CIcontinuous integrationcontinuous integration

bug

Status: Open.

#418 In alchemistry/alchemlyb;

· orbeckst opened on Oct 2, 2024

Parser for openmmtools

parsers

Status: Open.

#414 In alchemistry/alchemlyb;

· schuhmc opened on Sep 24, 2024

Pin pandas>=2.2

Status: Open.

#413 In alchemistry/alchemlyb;

· xiki-tempula opened on Sep 23, 2024

upgrade deploy action

CIcontinuous integrationcontinuous integration

Status: Open.

#410 In alchemistry/alchemlyb;

· orbeckst opened on Sep 19, 2024

check low-coverage files

help wanted

testing

Status: Open.

#409 In alchemistry/alchemlyb;

· orbeckst opened on Sep 19, 2024

Support for FEP calculation in LAMMPS

LAMMPSMD engineMD engine

enhancement

Status: Open.

#349 In alchemistry/alchemlyb;

· jaclark5 opened on Mar 13, 2024

Deprecate pyarrow dependency as for pandas 3.0

persistence

Status: Open.

#343 In alchemistry/alchemlyb;

· xiki-tempula opened on Jan 3, 2024

Make JAX optional

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

Status: Open.

#327 In alchemistry/alchemlyb;

· xiki-tempula opened on Jun 20, 2023

AMBER2022 - DV/DL=0.000 with lambda scheduling

AMBERMD engineMD engine

parsers

Status: Open.

#242 In alchemistry/alchemlyb;

· DrDomenicoMarson opened on Sep 26, 2022

Consistent use of logger?

help wanted

logging

Status: Open.

#233 In alchemistry/alchemlyb;

· DrDomenicoMarson opened on Sep 19, 2022

A problem of file parsing for simulations with multiple coupled states

parsers

Status: Open.

#102 In alchemistry/alchemlyb;

· wehs7661 opened on May 16, 2020