Releases · tdep-developers/tdep

What's Changed

fix | submodule import for some Intel compilers by @flokno in #41

Add off-diagonal contribution to the thermal conductivity in BTE solver by @OrbitalC in #48

Small fixes to recover_dump_dynmat before merge by @flokno in #53

first stab to recover dump_dynamical_matrices in public branch by @mjv500 in #49

fix issue 59 | samples_from_md should only be used for MDs by @flokno in #60

MAINT: lineshape options, simulation dataset by @flokno in #63

fix | linking for dump_dynamical_matrices (#76) by @flokno in #79

mdsim | fix displacement unit (-> A), add velocities by @flokno in #85

ENH: Add phasespace surface by @flokno in #69

TDEP public release after JOSS review

What's Changed

Add code for anharmonic_free_energy by @flokno in #4
Remove converters for release by @flokno in #5
Installation instructions by @flokno in #6
Add Testsuite by @flokno in #7
Dump U0 plus statistics per default by @flokno in #8
install | clarify GNUPLOTTERMINAL by @flokno in #13
refine | re-enable symmetrizing supercells by @flokno in #20
Correcting forces statistics for high-order force constants in extract_forceconstants by @OrbitalC in #25
Add docs by @flokno in #9
BUG: Fix IO for LAMMPS and Siesta by @flokno in #36
Add a lower limit to the mixing parameter in thermal conductivity by @OrbitalC in #26
Adding classical limit in anharmonic free energy by @OrbitalC in #18
Save energies from force constants for each sample by @flokno in #38
JOSS Paper and release by @flokno in #2

Full Changelog: https://github.com/tdep-developers/tdep/commits/24.01