casm.vaspwrapper.read_settings

casm.vaspwrapper.read_settings(filename)

Returns a JSON object reading JSON files containing settings for VASP PBS jobs.

Returns:

settings = a JSON object containing the settings file contents

This can be accessed like a dict: settings[“account”], etc. ** All values are expected to be ‘str’ type. **

The required keys are:

“queue”: queue to submit job in “ppn”: processors (cores) per node to request “walltime”: walltime to request (ex. “48:00:00”)

The optional keys are:

“atom_per_proc”: max number of atoms per processor (core) “account”: account to submit job under (default None) “pmem”: string for requested memory (default None) “priority”: requested job priority (default “0”) “constraint”: constraint. ex: "haswell" (default None) “message”: when to send messages about jobs (ex. “abe”, default “a”) “email”: where to send messages (ex. “me@fake.com”, default None) “qos”: quality of service, ‘qos’ option (ex. “fluxoe”) “npar”: vasp incar setting (default None) “ncore”: vasp incar setting (default None) “kpar”: vasp incar setting (default None) “vasp_cmd”: vasp execution command (default is “vasp” (ncpus=1) or “mpirun -np {NCPUS} vasp” (ncpus!=1)) “ncpus”: number of cpus (cores) to run on (default $PBS_NP) “run_limit”: number of vasp runs until “not_converging” (default 10) “nrg_convergence”: converged if last two runs complete and differ in energy by less than this amount (default None) “move”: files to move at the end of a run (ex. [“POTCAR”, “WAVECAR”], default [“POTCAR”]) “copy”: files to copy from run to run (ex. [“INCAR”, “KPOINTS”], default [“INCAR, KPOINTS”]) “remove”: files to remove at the end of a run (ex. [“IBZKPT”, “CHGCAR”], default [“IBKZPT”, “CHG”, “CHGCAR”, “WAVECAR”, “TMPCAR”, “EIGENVAL”, “DOSCAR”, “PROCAR”, “PCDAT”, “XDATCAR”, “LOCPOT”, “ELFCAR”, “PROOUT”] “compress”: files to compress at the end of a run (ex. [“OUTCAR”, “vasprun.xml”], default []) “backup”: files to compress to backups at the end of a run, used in conjunction with move (ex. [“WAVECAR”]) “extra_input_files”: extra input files to be copied from the settings directory, e.g., a vdW kernel file. “initial” : location of INCAR with tags for the initial run, if desired (e.g. to generate a PBE WAVECAR for use with M06-L) “final” : location of INCAR with tags for the final run, if desired (e.g. “ISMEAR = -5”, etc). Otherwise, the settings enforced are (“ISMEAR = -5”, “NSW = 0”, “IBRION = -1”, “ISIF = 2”) “err_types” : list of errors to check for. Allowed entries are “IbzkptError” and “SubSpaceMatrixError”. Default: [“SubSpaceMatrixError”] “preamble” : a text file containing anything that MUST be run before python is invoked (e.g. module.txt which contains “module load python”, or “source foo”) “prerun” : bash commands to run before vasp.Relax.run (default None) “postrun” : bash commands to run after vasp.Relax.run completes (default None) “prop”: USED IN vasp.converge ONLY. Property to converge with respect to (current options are “KPOINT” and “ENCUT”) “prop_start”: USED IN vasp.converge ONLY. Starting value of “prop”, e.g. 450 (for ENCUT) or 5 (for KPOINTS) or [4 4 4] (for KPOINTS) “prop_stop”: USED IN vasp.converge ONLY. Ending value of “prop”, e.g. 550 (for ENCUT) or 20 (for KPOINTS). “prop_step”: USED IN vasp.converge ONLY. Delta value of “prop”, e.g. 10 (for ENCUT) or 2 (for KPOINTS) or [1 1 2] (for KPOINTS) “tol” : USED IN vasp.converge ONLY. Tolerance type for convergence, e.g. relaxed_energy. Optional “tol_amount” : USED IN vasp.converge ONLY. Tolerance criteria convergence, e.g. 0.001. If the abs difference between two runs in their “tol” is smaller than “tol_amount”, the “prop” is considered converged. “name” : USED IN vasp.converge ONLY. Name used in the …/config/calctype.calc/NAME/property_i directory scheme, where, if not specified, “prop”_converge is used as NAME