Reference

casm.api

casm.api.API()	Class to provide access to the libccasm C API.
casm.api.command_list()	Get list of recognized casm commands implemented at the libcasm level
casm.api.casm_command(args[, root, ...])	Execute a command via the c api, writing output to stdout/stderr.
casm.api.casm_capture(args[, root, ...])	Execute a command via the c api and store stdout/stderr result as str.

casm.info

casm.info.prim_info_desc()	Return CASM info --desc PrimInfo output.
casm.info.get_prim_info([prim, root, properties])	Get properties of a primitive crystal structure.
casm.info.supercell_info_desc()	Return CASM info --desc SupercellInfo output.
casm.info.get_supercell_info([prim, root, ...])	Get properties of a supercell.
casm.info.neighbor_list_info_desc()	Return CASM info --desc NeighborListInfo output.
casm.info.get_neighbor_list_info([prim, ...])	Get neighbor list information for a supercell

casm.learn

casm.learn.create_halloffame(maxsize[, rel_tol])
casm.learn.EqualIndividual([rel_tol])	Functor class for checking equivalence of individuals in a HallOfFame.
casm.learn.empty_individual(n_features)
casm.learn.example_input_Lasso()
casm.learn.example_input_LassoCV()
casm.learn.example_input_RFE()
casm.learn.example_input_GeneticAlgorithm()
casm.learn.example_input_IndividualBestFirst()
casm.learn.example_input_PopulationBestFirst()
casm.learn.example_input_DirectSelection()
casm.learn.open_input(input_filename)	Read casm-learn input file into a dict
casm.learn.set_input_defaults(input[, ...])	Set common input defaults.
casm.learn.FittingData(X, y, cv[, ...])	FittingData holds feature values, target values, sample weights, etc.
casm.learn.TrainingData(input[, verbose])	TrainingData is a data structure used to collect data from the training data file.
casm.learn.print_input_help()
casm.learn.print_individual(hall, indices[, ...])	Print selected individuals from hall of fame.
casm.learn.print_population(pop)	Print all individual in a population.
casm.learn.print_halloffame(hall[, format])	Print all individual in hall of fame.
casm.learn.print_eci(eci)	Print ECI.
casm.learn.to_json(index, indiv)	Serialize an individual to JSON records.
casm.learn.open_halloffame(halloffame_filename)	Open hall of fame from .pkl file.
casm.learn.save_halloffame(hall, ...[, verbose])	Save hall of fame as .pkl file.
casm.learn.checkspecs(input[, verbose])	Output data and cv files containing the current problem specs.
casm.learn.checkhull(input, hall[, indices, ...])	Check for hull properties and add pandas.DataFrame attributes to each individual:
casm.learn.fit_and_select(input[, save, ...])	param input: The input settings as a dict
casm.learn.direct_fit(input[, save, ...])	Fit ECI and add details for a set of individuals specified for feature_selection method 'DirectSelection' via the 'population' kwarg.

casm.project

casm.project.project_path([dir])	Crawl up from dir to find '.casm'.
casm.project.ClexDescription(name, property, ...)	Settings for a cluster expansion
casm.project.ProjectSettings([path])	Settings for a CASM project
casm.project.DirectoryStructure([path])	Standard file and directory locations for a CASM project
casm.project.Project([path, verbose])	The Project class contains information about a CASM project
casm.project.Prim(proj)	The Primitive Crystal Structure
casm.project.Selection([proj, path, type, all])	A Selection object contains information about a CASM project
casm.project.query(proj, columns, ...[, ...])	Return a pandas.DataFrame with casm query output
casm.project.write_eci(proj, eci[, ...])	Write eci.json
casm.project.StructureInfo(filename)	Contains the atom and molecule attributes' information

casm.vasp

casm.vasp.io	Tools for VASP input and output
casm.vasp.VaspError	VASP related errors
casm.vasp.VaspWarning(msg)	VASP related warnings
casm.vasp.continue_job(jobdir, contdir, settings)	Use the files in vasp job directory 'jobdir', to setup a vasp job in directory 'contdir'.
casm.vasp.IbzkptError()	VERY BAD NEWS! internal error in subroutine IBZKPT
casm.vasp.FEXCFError()	ERROR FEXCF: supplied exchange-correlation table
casm.vasp.SubSpaceMatrixError()	WARNING: Sub-Space-Matrix is not hermitian
casm.vasp.InisymError()	VASP can't figure out the (magnetic) symmetry
casm.vasp.SgrconError()	VASP is having yet another symmetry problem
casm.vasp.WavecarError()	A bad WAVECAR is causing the job to crash/abort
casm.vasp.NbandsError()	Your highest band is occupied at some k-points! Unless you are
casm.vasp.NoConvergeError()	An ionic step was performed without a fully-converged density
casm.vasp.FreezeError()	VASP appears frozen
casm.vasp.error_check(jobdir, stdoutfile, ...)	Check vasp stdout for errors
casm.vasp.crash_check(jobdir, stdoutfile, ...)	Check vasp stdout for evidence of a crash
casm.vasp.complete_job(jobdir, settings)	Remove files from a vasp job directory
casm.vasp.run([jobdir, stdout, stderr, ...])	Run vasp using subprocess.
casm.vasp.Relax([calcdir, settings])	The Relax class contains functions for setting up, executing, and parsing a VASP relaxation.
casm.vasp.Converge([propdir, settings, prop])	The Converge class contains functions for setting up, executing, and parsing a VASP convergence.

casm.vasp.io

casm.vasp.io.VASP_INPUT_FILE_LIST	Built-in mutable sequence.
casm.vasp.io.DEFAULT_VASP_MOVE_LIST	Built-in mutable sequence.
casm.vasp.io.DEFAULT_VASP_COPY_LIST	Built-in mutable sequence.
casm.vasp.io.DEFAULT_VASP_REMOVE_LIST	Built-in mutable sequence.
casm.vasp.io.VaspIOError(msg)
casm.vasp.io.job_complete([jobdir])	Return True if vasp job at path 'jobdir' is complete
casm.vasp.io.get_incar_tag(key[, jobdir])	Opens INCAR in 'jobdir' and returns 'key' value.
casm.vasp.io.set_incar_tag(tag_dict[, ...])	Opens INCAR in 'jobdir', sets 'key' value, and writes INCAR If 'val' is None, the tag is removed from the INCAR.
casm.vasp.io.ionic_steps([jobdir])	Find the number of ionic steps completed in 'jobdir'
casm.vasp.io.write_potcar(filename, poscar, ...)	Write an appropriate POTCAR
casm.vasp.io.write_stopcar([mode, jobdir])	Write STOPCAR file with two modes: mode = 'e' for 'VASP stops at the next electronic step' mode = 'i' for 'VASP stops at the next ionic step'
casm.vasp.io.write_vasp_input(dirpath, ...)	Write VASP input files in directory 'dirpath'
casm.vasp.io.VASP_TAG_INT_LIST	Built-in mutable sequence.
casm.vasp.io.VASP_TAG_FLOAT_LIST	Built-in mutable sequence.
casm.vasp.io.VASP_TAG_BOOL_LIST	Built-in mutable sequence.
casm.vasp.io.VASP_TAG_SITEF_LIST	Built-in mutable sequence.
casm.vasp.io.VASP_TAG_SPECF_LIST	Built-in mutable sequence.
casm.vasp.io.VASP_TAG_SPECI_LIST	Built-in mutable sequence.
casm.vasp.io.VASP_TAG_STRING_LIST	Built-in mutable sequence.
casm.vasp.io.VASP_TAG_LIST	Built-in mutable sequence.
casm.vasp.io.IncarError(msg)
casm.vasp.io.Incar(filename[, species, ...])	The INCAR class contains:
casm.vasp.io.KpointsError(msg)
casm.vasp.io.Kpoints(filename)	The Kpoints class contains:
casm.vasp.io.OutcarError(msg)
casm.vasp.io.Outcar(filename)	Parse OUTCAR files.
casm.vasp.io.OszicarError(msg)
casm.vasp.io.Oszicar(filename)	Parse OSZICAR files.
casm.vasp.io.Site(cart, position[, SD_FLAG, ...])	Site in a basis.
casm.vasp.io.PoscarError(msg)
casm.vasp.io.Poscar(filename[, species, ...])	The Poscar class contains:
casm.vasp.io.SpeciesError(msg)
casm.vasp.io.SpeciesDict	SpeciesDict subclasses dict so it can hold additional metadata without disrupting routines that
casm.vasp.io.IndividualSpecies(values, tags, ...)	The IndividualSpecies class contains:
casm.vasp.io.species_settings(filename)	Returns a SpeciesDict of IndividualSpecies objects, with keys equal to their names.
casm.vasp.io.write_species_settings(species, ...)	Write a SPECIES file from a species dict
casm.vasp.io.VaspIO(incarfile, ...[, sort])	Generate a set of VASP input files from settings files
casm.vasp.io.VasprunError(msg)
casm.vasp.io.Vasprun(filename[, DOS, Band])	An object containing values read from vasprun.xml
casm.vasp.io.OrbitalOccupationError(message)
casm.vasp.io.OrbitalOccupation(...[, ...])	Orbital occupation information for a single site.
casm.vasp.io.write_occupations(filename, ...)	Write a dict of occupations out to an OCCMATRIX-like file filename : str, output filename occupations : dict of OrbitalOccupation, site occupations stored using site indices (from 0) as keys
casm.vasp.io.CmagspinAttr(structure_info)	Class containing information specific to Cmagspin dof.

casm.vaspwrapper

casm.vaspwrapper.Converge([configdir, auto, ...])	The Converge class contains functions for setting up, executing, and parsing a VASP convergence test.
casm.vaspwrapper.Relax(selection[, ...])	The Relax class contains functions for setting up, executing, and parsing a VASP relaxation.
casm.vaspwrapper.VaspCalculatorBase(selection)	Base class containing all the basic functions that method classes can inherit
casm.vaspwrapper.VaspWrapperError(msg)
casm.vaspwrapper.read_settings(filename)	Returns a JSON object reading JSON files containing settings for VASP PBS jobs.
casm.vaspwrapper.write_settings(settings, ...)	Write 'settings' as json file, 'filename'
casm.vaspwrapper.vasp_input_file_names(dir, ...)	Collect casm.vaspwrapper input files from the CASM project hierarchy

casm.wrapper

casm.wrapper.jobname(configname)

Return a name for a submitted job for configuration with 'configname'