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First-principles statistical mechanical software for the study of multi-component crystalline solids
The documentation from ```casm update -h``` indicates that casm update should default to the MASTER selection list, but unless I explicitly input `casm update -c MASTER`, it seems to attempt...
When I use `casm import -b` on a file, casm resorts the config names. This makes it difficult to preserve the config name between projects. Example: I have enumerated SCELX/0...
Hello developers: When I used the casm query -k relaxed_magmom to get the magnetic moment of configurations, I found the magnetic moment of all configurations shows unknow. How should I...
2 issues: 1. I ran a `casm select --set 'on_hull'` and it selected 10 configurations, of which 2 had positive hull distances. If I then run `casm select --set 'lt(hull_dist,0.001)'`...
`casm query -t scel -k transf_mat -o test.csv` does not output anything when the CSV style output is selected, which means that it also does not print anything to the...
Dear developers, We are now working on the magnetic cluster expansion by using CASM. As the prim.json file shows, we set different initial spins for Co. Then different magnetic configurations...
Hi, I recently tried to install CASM on my linux machines, using the installation guide on conda environment. The ccasm was successfully install but when I typed casm, it looks...
I'm trying to see the application and use of the methodology of the paper: Thomas, J. C., Natarajan, A. R., & Van der Ven, A. (2021). Comparing crystal structures with...
An error message was stored many times into my JobDB: 'pbs_iff: cannot read reply from pbs_server\nNo Permission'. This caused db lookups to fail e.g. `db.select_regex_id("jobid", 'pbs_iff: cannot read reply from...
Dear CASM developers, I know Anton's phenomenal work on the local cluster expansion+KMC in estimating conductivity. I assume it is carried out in CASM? However, I cannot find these features...
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First-principles statistical mechanical software for the study of multi-component crystalline solids