Releases | Open Source Science

What's Changed

Adding binary for four phonons thermal conductivity by @OrbitalC in https://github.com/tdep-developers/tdep/pull/91
Adding references for off-diagonal thermal conductivity (#88) by @OrbitalC in https://github.com/tdep-developers/tdep/pull/92
Add the computation of cumulative and spectral thermal conductivity in the new thermal conductivity by @OrbitalC in https://github.com/tdep-developers/tdep/pull/125
Long-range should be be properly symmetric now by @ollehellman in https://github.com/tdep-developers/tdep/pull/98
Write dispersion on irreducible grid to HDF5 by @flokno in https://github.com/tdep-developers/tdep/pull/94
Build libolle.so and add Install Rule by @ejmeitz in https://github.com/tdep-developers/tdep/pull/126
More Explicit Static Link -- Fixes Build on Some Mac Platforms by @ejmeitz in https://github.com/tdep-developers/tdep/pull/130
MAINT: Make phasespace_surface tests optional by @flokno in https://github.com/tdep-developers/tdep/pull/101
MAINT: Add simple CI pipeline to check if TDEP builds and runs by @flokno in https://github.com/tdep-developers/tdep/pull/107
ci | run on all pushes to main by @flokno in https://github.com/tdep-developers/tdep/pull/112
DOC: move important_settings templates to examples/build by @flokno in https://github.com/tdep-developers/tdep/pull/117

@ejmeitz made their first contribution in https://github.com/tdep-developers/tdep/pull/126

Full Changelog: https://github.com/tdep-developers/tdep/compare/24.09...25.03

Scientific Software - Peer-reviewed - Fortran
Published by OrbitalC 9 months ago

fix | submodule import for some Intel compilers by @flokno in https://github.com/tdep-developers/tdep/pull/41
Add off-diagonal contribution to the thermal conductivity in BTE solver by @OrbitalC in https://github.com/tdep-developers/tdep/pull/48
Small fixes to recoverdumpdynmat before merge by @flokno in https://github.com/tdep-developers/tdep/pull/53
first stab to recover dumpdynamicalmatrices in public branch by @mjv500 in https://github.com/tdep-developers/tdep/pull/49
fix issue 59 | samplesfrommd should only be used for MDs by @flokno in https://github.com/tdep-developers/tdep/pull/60
MAINT: lineshape options, simulation dataset by @flokno in https://github.com/tdep-developers/tdep/pull/63
fix | linking for dumpdynamicalmatrices (#76) by @flokno in https://github.com/tdep-developers/tdep/pull/79
mdsim | fix displacement unit (-> A), add velocities by @flokno in https://github.com/tdep-developers/tdep/pull/85
ENH: Add phasespace surface by @flokno in https://github.com/tdep-developers/tdep/pull/69

@mjv500 made their first contribution in https://github.com/tdep-developers/tdep/pull/49

Full Changelog: https://github.com/tdep-developers/tdep/compare/24.01...24.09

Scientific Software - Peer-reviewed - Fortran
Published by flokno over 1 year ago

TDEP public release after JOSS review

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

@flokno made their first contribution in https://github.com/tdep-developers/tdep/pull/4
@OrbitalC made their first contribution in https://github.com/tdep-developers/tdep/pull/25

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

Scientific Software - Peer-reviewed - Fortran
Published by flokno almost 2 years ago