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CASM impoort large poscar

1

Dear Developers, I used casm monte -s metropolis_grand_canonical.json --final-POSCAR 10 to get a POSCAR file. Now, I tried to use casm import -p POSCAR to import this structure, but it...

wshao1995

Segmentation fault during Canonical MC run

19

Dear CASM developers, When I was trying canonical MC for my system, MC steps stopped in the middle with 'Segmentation fault'. Besides, I am also confused with a few other...

sjtuzhanglei

After setting calculated configs on with `casm select -c CALCULATED --set selected`, the following commands produce different outputs: 1. `casm query -k energy --include-equivalents -o one.json` does not map energy,...

xivh

I think it would be helpful to include the labels for `comp` and `comp_n` in the JSON output.

xivh

Fixed the second bug from #306 and also updated the tie-breaker from number of sites to number of atoms in order to match the documentation. Remaining: - improve error/info messages...

xivh

This pull request fixes the following bugs in `casm super` (#289): 1. `casm super --scelnames scel1 --get-transf-mat` crashes 2. `casm super --scelnames scel1 --get-transf-mat --unitcell SCEL1_1_1_1_0_0_0` always returns the identity...

xivh

casm super --get-transf-mat returns the identity matrix

1

`casm super --scelnames "SCEL...." --get-transf-mat --unitcell "SCEL1_1_1_1_0_0_0"` always returns the identity matrix regardless of the scel selected. Also, if it is called without a unitcell, it crashes ``` casm super...

xivh

1. `casm ref --set-auto` gives this message if the composition axes are changed: ``` Set reference states automatically. Error in auto_chemical_reference: Could not find enough calculated configurations Error setting reference...

xivh

casm query -k corr(x) does not work for json output

1

Querying a specific correlation works for CSV/printed output, e.g. `casm query -k corr(1)` prints out the first correlation for each configuration. ``` casm query -k "corr(1)" -o tmp.csv head tmp.csv...

xivh

I was confused by `calc_status` vs `is_calculated`, so I updated the description for `calc_status`. I changed all the descriptions that I could find.

xivh