Releases: rikigigi/analisi
Releases · rikigigi/analisi
Useful refactoring on python interface
v0.5.1
What's Changed
- pybind11 updated to v2.10.4
- added some features in the python interface, fixed some little issues
- tested with python 3.11
- restored build without python
Full Changelog: v0.5.0...v0.5.1
new calculations
What's Changed
- adds variable "every" works only for g(r,t) for now. by @DavideTisi in #17
- steinhardt decriptors, SANN first neighbor algorithm, notebook tests @rikigigi
- moved pybind11 to a submodule, updated to v2.9.2 by @rikigigi in #25
now you have to rungit submodule update --init
after clone to get pybind11
Full Changelog: v0.4.1...v0.5.0
Bug fixes, more tests also on tools
What's Changed
Full Changelog: v0.4.0...v0.4.1
triclinic cell implemented
triclinic cell
different pbc wrapping
more rich python interface: can get positions and velocities and cell
incompatible changes:
new internal box format
added lammps id in python interface
Merge pull request #11 from rikigigi/devel lammps id in python interface, doc upgrade
little bug fix of previous release
v0.3.1 created wrong lammps binary files
bug fix for huge trajectories (index overflow)
added reading of positions array from python Trajectory object for lammps binary files
translation of messages into english
added test for vibrational spectrum
added test for cli
added test for macos build
clang compatibility for macOS
small changes to allow compilation on macOS
updated compatibility with cp.x
cp2analisi.py now is compatible with last quantum espresso cp.x ordering of the atoms. And it produces directly the binary files that can be used by analisi