v1.1.0

Changelog:

Bug fixes

• Parallelization now works when multiple jobs run simultaneously from same folder (previously data was overwritten)
• Setting config.numcores to be a negative number now invokes parallelization (see joblib docs for now negative njobs are treated)
• KS orbitals are correct at the ngrid point (manually propagated from ngrid -1 point)
• Limits for the integral of the Hartree potential are corrected
• Kinetic energy density at ngrid grid point is hardcoded to reasonable value to reduce numerical error
• calc_v_Hxc function in EnergyAlt class now correctly accounts for the constant shift in the KS potential

Improvements

• Matrix diagonalization in numerov module is made more robust and faster thanks to better initial estimate of eigenvalues

New features

• "quantum" is now an accepted argument for the unbound parameter in models.ISModel class (this treats unbound electrons on same footing as bound ones)
• Famous "dimensionless parameters" of warm dense matter are computed with creation of Atom object
• postprocess module is added, which contains functionality to compute the inverse participation ratio (IPR)
• New function to compute kinetic energy density with two choices for how it is computed