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Is it possible to have an implementation of Calphy in ASE instead of lammps?

Status: Open.

#256 In ICAMS/calphy;

· abk065 opened on Jun 24, 2026

How to bypass automated NPT equilibration and enforce fixed-volume sampling for TI

Status: Open.

#238 In ICAMS/calphy;

· stargolike opened on Mar 30, 2026

What happens with pV during mode=ts when lattice is kept fixed?

Status: Open.

#236 In ICAMS/calphy;

· pmrv opened on Mar 19, 2026

Setting atom_style charge

Status: Open.

#190 In ICAMS/calphy;

· rajorshichat opened on Oct 1, 2025

version 1.7

Status: Open.

#187 In ICAMS/calphy;

· srmnitc opened on Sep 22, 2025

Aggregate all results into yaml file

Status: Open.

#186 In ICAMS/calphy;

· srmnitc opened on Sep 22, 2025

Composition scaling should take two structures

Status: Open.

#184 In ICAMS/calphy;

· srmnitc opened on Sep 12, 2025

Regarding System Melted error and Unable to use NVT ensemble

Status: Open.

#179 In ICAMS/calphy;

· 1997sankha opened on Aug 24, 2025

Need support for newton off requirement when using pair_style nequip

Status: Open.

#176 In ICAMS/calphy;

· ChengQIAN93 opened on Jul 15, 2025

Parallel exectution problem

Status: Open.

#164 In ICAMS/calphy;

· wftao1995 opened on Dec 27, 2024

Feature proposal: automated workflow for temperature induced solid-solid transition

Status: Open.

#143 In ICAMS/calphy;

· stefanhiemer opened on Aug 14, 2024

update numpy to 2.0.0

Status: Open.

#142 In ICAMS/calphy;

· srmnitc opened on Aug 1, 2024