Setting atom_style charge

[rajorshichat]

Hello,

I am a new user of calphy and trying to get used to running calculations with it. I want to calculate Gibbs free energy of MgSiO3 as a function of temperature and pressure with a pairwise potential that includes ionic charges for each species. For this, I have created a LAMMPS data file with atom_style charge and have used init_commands: - atom_style charge in the calphy input file. I use the lattice: input_config.data command to read this data file. However, I see the following error -

File "/dss/dsshome1/0D/ra74san/miniconda3/envs/potentials/lib/python3.11/site-packages/ase/io/lammpsdata.py", line 217, in read_lammps_data raise RuntimeError( RuntimeError: Style 'atomic' not supported or invalid number of fields 6

I am using calphy version 1.3.7. I request you to kindly help me to solve this issue. I thank you in advance for your help.

[srmnitc]

Thanks for reporting, I think the issue is that calphy at the moment only reads in 'atomic' style input files. This is something we can fix. Could you please provide a copy of your input file, and a small atomic configuration as well (something small will do). I can then take a look and see how we fix this. Thanks, and sorry for the delay in getting back here!