Skip to content

Releases: rikigigi/analisi

Useful refactoring on python interface

01 Nov 23:06
b671ab4
Compare
Choose a tag to compare

What's Changed

  • Big refactoring by @rikigigi in #36
  • added option to dump the same binary trajetory after specifying a sta… by @rikigigi in #35

Full Changelog: v0.5.1...v0.5.2

v0.5.1

26 Apr 15:16
9084d94
Compare
Choose a tag to compare

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

25 Jul 11:52
138425e
Compare
Choose a tag to compare

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 run git submodule update --init after clone to get pybind11

Full Changelog: v0.4.1...v0.5.0

Bug fixes, more tests also on tools

08 Mar 09:32
824e364
Compare
Choose a tag to compare

What's Changed

Full Changelog: v0.4.0...v0.4.1

triclinic cell implemented

27 Jan 15:47
c36a198
Compare
Choose a tag to compare

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

19 Nov 14:13
f1cd806
Compare
Choose a tag to compare
Merge pull request #11 from rikigigi/devel

lammps id in python interface, doc upgrade

little bug fix of previous release

14 Sep 15:46
c0ecee3
Compare
Choose a tag to compare

v0.3.1 created wrong lammps binary files

bug fix for huge trajectories (index overflow)

21 Jul 10:40
a7ad5ac
Compare
Choose a tag to compare

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

24 Jun 21:04
Compare
Choose a tag to compare

small changes to allow compilation on macOS

updated compatibility with cp.x

20 Apr 21:40
Compare
Choose a tag to compare

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