Reference¶
casm.api¶
Class to provide access to the libccasm C API. |
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Get list of recognized casm commands implemented at the libcasm level |
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Execute a command via the c api, writing output to stdout/stderr. |
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Execute a command via the c api and store stdout/stderr result as str. |
casm.learn¶
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Functor class for checking equivalence of individuals in a HallOfFame. |
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Read casm-learn input file into a dict |
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Set common input defaults. |
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FittingData holds feature values, target values, sample weights, etc. |
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TrainingData is a data structure used to collect data from the training data file. |
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Print selected individuals from hall of fame. |
Print all individual in a population. |
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Print all individual in hall of fame. |
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Print ECI. |
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Serialize an individual to JSON records. |
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Open hall of fame from .pkl file. |
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Save hall of fame as .pkl file. |
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Output data and cv files containing the current problem specs. |
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Check for hull properties and add pandas.DataFrame attributes to each individual: |
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Fit ECI and add details for a set of individuals specified for feature_selection method ‘DirectSelection’ via the ‘population’ kwarg. |
casm.project¶
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Crawl up from dir to find ‘.casm’. |
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Settings for a cluster expansion |
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Settings for a CASM project |
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Standard file and directory locations for a CASM project |
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The Project class contains information about a CASM project |
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The Primitive Crystal Structure |
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A Selection object contains information about a CASM project |
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Return a pandas.DataFrame with casm query output |
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Write eci.json |
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Contains the atom and molecule attributes’ information self.atom_type: List[str] - Contains the atom types self.atom_dofs: Dict{Dict{List[float or int]}} - Contains dofs for all the atoms in the structure.json self.mol_type: List[str] - Contains the molecule types self.mol_dofs: Dict{Dict{List[float or int]}} - Contains dofs for the molecules Look the example below for clarity regarding object properties |
casm.vasp¶
Tools for VASP input and output |
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VASP related errors |
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VASP related warnings |
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Use the files in vasp job directory ‘jobdir’, to setup a vasp job in directory ‘contdir’. |
VERY BAD NEWS! internal error in subroutine IBZKPT |
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ERROR FEXCF: supplied exchange-correlation table |
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WARNING: Sub-Space-Matrix is not hermitian |
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VASP can’t figure out the (magnetic) symmetry |
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VASP is having yet another symmetry problem |
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A bad WAVECAR is causing the job to crash/abort |
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Your highest band is occupied at some k-points! Unless you are |
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An ionic step was performed without a fully-converged density |
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VASP appears frozen |
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Check vasp stdout for errors |
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Check vasp stdout for evidence of a crash |
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Remove files from a vasp job directory |
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Run vasp using subprocess. |
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The Relax class contains functions for setting up, executing, and parsing a VASP relaxation. |
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The Converge class contains functions for setting up, executing, and parsing a VASP convergence. |
casm.vasp.io¶
Built-in mutable sequence. |
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Built-in mutable sequence. |
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Built-in mutable sequence. |
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Built-in mutable sequence. |
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Return True if vasp job at path ‘jobdir’ is complete |
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Opens INCAR in ‘jobdir’ and returns ‘key’ value. |
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Opens INCAR in ‘jobdir’, sets ‘key’ value, and writes INCAR If ‘val’ is None, the tag is removed from the INCAR. |
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Find the number of ionic steps completed in ‘jobdir’ |
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Write an appropriate POTCAR |
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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’ |
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Write VASP input files in directory ‘dirpath’ |
Built-in mutable sequence. |
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Built-in mutable sequence. |
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Built-in mutable sequence. |
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Built-in mutable sequence. |
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Built-in mutable sequence. |
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Built-in mutable sequence. |
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Built-in mutable sequence. |
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Built-in mutable sequence. |
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The INCAR class contains: |
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The Kpoints class contains: |
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Parse OUTCAR files. |
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Parse OSZICAR files. |
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Site in a basis. |
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The Poscar class contains: |
SpeciesDict subclasses dict so it can hold additional metadata without disrupting routines that |
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The IndividualSpecies class contains: |
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Returns a SpeciesDict of IndividualSpecies objects, with keys equal to their names. |
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Write a SPECIES file from a species dict |
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Generate a set of VASP input files from settings files |
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An object containing values read from vasprun.xml |
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Orbital occupation information for a single site. |
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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 |
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Class containing information specific to Cmagspin dof. |
casm.vaspwrapper¶
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The Converge class contains functions for setting up, executing, and parsing a VASP convergence test. |
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The Relax class contains functions for setting up, executing, and parsing a VASP relaxation. |
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Base class containing all the basic functions that method classes can inherit |
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Returns a JSON object reading JSON files containing settings for VASP PBS jobs. |
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Write ‘settings’ as json file, ‘filename’ |
Collect casm.vaspwrapper input files from the CASM project hierarchy |
casm.wrapper¶
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Return a name for a submitted job for configuration with ‘configname’ |