calphy

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mode melting_temperature with custom lattice

1

When specifying a file instead of a predefined lattice melting_temperature calculations fail with: ValueError("Unknown lattice found. Allowed options are BCC, FCC, HCP, DIA, SC or LQD; or an input file.")...

Leimeroth

Add a debug module to see if issues are caused by underlying libraries. - Call lammps python directly through, see if that works on single core - run a mpi4py...

srmnitc

Cannot launch lammps in calphy calculation

9

Dear developers and users, I'm trying to run a ts calculation in which I expect MD will be run after the initialization. However, the job seemed to get stuck when...

yuxzhou

The following methods should be used for better integration with pyiron/other features: - get_structures in phase.py

srmnitc

Update solid-liquid distinction

1

srmnitc

srmnitc

applicability of hybrid/scaled born potential for calphy

2

Using calphy, I want to calculate free energy of **ionic liquid phase using born potential with pair style hybrid/scaled** From the previous questions, I undestand it is probably possible in...

kazushige-hyodo

Run calphy with LJ/Tip3p model

2

I want to run simulations with calphy but with no potential file, but I would like to use LJ/Tip3p as follows, ``` units real boundary p p p ## E...

ibrsam

kk suffix not used by hybrid/scaled

4

Using command line args it should be possible to pass accelerator suffixes to all pair styles without having to modify the input scripts themselves. This seems to work corretly for...

Leimeroth

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

10

Hi there, I would like to create a workflow similar as the melting protocol, but it is even easier here as we do not have to check for melting or...

stefanhiemer