mech2d.calculation package

Submodules

mech2d.calculation.calculator module

class mech2d.calculation.calculator.Calculator[source]

Bases: object

Methods

`get_energy`()	This method must be implemented by child classes, it parse of output data.
`set_inputs`()	This method must be implemented by child classes, it should write all the input files and prepare environment for execution

abstract get_energy()[source]

This method must be implemented by child classes, it parse of output data.

Returns: None

abstract set_inputs()[source]

This method must be implemented by child classes, it should write all the input files and prepare environment for execution

Returns: None

mech2d.calculation.runtask module

class mech2d.calculation.runtask.RunTasks(rootdir, structures, code)[source]

Bases: object

Methods

preprocess
run

preprocess()[source]

run(task_dict, machine, resources)[source]

mech2d.calculation.runtask.run_elastic(args)[source]

mech2d.calculation.vasp module

class mech2d.calculation.vasp.VASP(inputdir, structure, incar=None, kpoints=None, potcar=None, structure_fmt='POSCAR', outputdir=None, params=None)[source]

Bases: mech2d.calculation.calculator.Calculator, monty.json.MSONable

Methods

`as_dict`()	A JSON serializable dict representation of an object.
`from_dict`(d)	param d Dict representation.
`get_energy`(outputdir)	This method must be implemented by child classes, it parse of output data.
`set_inputs`()	This method must be implemented by child classes, it should write all the input files and prepare environment for execution
`to_json`()	Returns a json string representation of the MSONable object.
`unsafe_hash`()	Returns an hash of the current object.
`validate_monty`(v)	pydantic Validator for MSONable pattern

get_stress

static get_energy(outputdir)[source]

This method must be implemented by child classes, it parse of output data.

Returns: None

static get_stress(outputdir)[source]

name = 'VASP'

set_inputs()[source]

This method must be implemented by child classes, it should write all the input files and prepare environment for execution

Returns: None

mech2d.calculation.vasp.get_kpoints(struct, kspacing, kgamma, twod=True)[source]

mech2d.calculation.vasp.test()[source]