eos

EOS fitting. Use EosFit (only Vinet EOS for now).

Also: Old interface class ElkEOSFit and the base class ExternEOS for calling extern EOS fitting applications. Compile the app to produce an executable, e.g. eos.x. Then use app='/path/to/eos.x' in the constructor. Has another API than EosFit, e.g. the EosFit.get_min() method is different from ElkEOSFit.get_min().

Ang	Convert a string or number to a floating point number, if possible.
Bohr	Convert a string or number to a floating point number, if possible.
EVFunction()	Base class for E(V) models, such as the Vinet EOS.
ElkEOSFit([app, natoms, name, etype, npoints])	eos.x from the Elk [1] and Exciting [2] codes.
EosFit(volume, energy[, func, splpoints])	E(V) fit class.
ExternEOS([app, energy, volume, dir, ...])	Base class for calling extern EOS-fitting executables.
Ha	Convert a string or number to a floating point number, if possible.
MaxDerivException([msg])
Ry	Convert a string or number to a floating point number, if possible.
Vinet()	Vinet EOS model.
_vinet(V, params)	Vinet equation from PRB 70, 224107, from pymatgen.
_vinet_deriv1(V, params)	Vinet first derivative dE/dV.
_vinet_deriv2(V, params)	Vinet second derivative d^2E/dV^2.
eV	Convert a string or number to a floating point number, if possible.
eV_by_Ang3_to_GPa	Convert a string or number to a floating point number, if possible.