Merge Requests · ase / ase

ENH Get basis from atoms

!2130 · opened Oct 22, 2020 by Alexander Tygesen
- 15
updated Oct 23, 2020
Avoid pickle in multiple places

!2128 · opened Oct 21, 2020 by Ask Hjorth Larsen
- 1
updated Oct 22, 2020
Cleanup neighbourlist logic

!2122 · opened Oct 20, 2020 by Ask Hjorth Larsen
- 1
updated Oct 20, 2020
Write magnetic moments to cif (technically mcif) file

!2096 · opened Oct 07, 2020 by Noam Bernstein
- 22
updated Oct 14, 2020
File IO calculators: parse shell commands into non-shell-commands

!2090 · opened Oct 02, 2020 by Ask Hjorth Larsen
- 3
updated Oct 05, 2020
WIP: Interactive handling of Turbomole's define 3 of 12 tasks completed

!2075 · opened Sep 25, 2020 by Shahriar Heidrich
- 1
- 2
updated Oct 03, 2020
preconditioned NEB and string methods

!2073 · opened Sep 25, 2020 by James Kermode
- 104
updated Oct 24, 2020
Draft: 1-d cells must be along x-axis

!2070 · opened Sep 24, 2020 by Jens Jørgen Mortensen
- 2
updated Sep 24, 2020
Add Andersen thermostat for Molecular Dynamics to ase.md

!2069 · opened Sep 23, 2020 by jamsler
updated Oct 12, 2020
WIP: ENH: Ase db server improve template handling

!2067 · opened Sep 23, 2020 by Morten Gjerding
- 0
updated Sep 23, 2020
WIP: Povray

!2062 · opened Sep 21, 2020 by David Ollodart
- 8
updated Sep 28, 2020
Draft: ASE config file

!2048 · opened Sep 14, 2020 by Ask Hjorth Larsen
- 0
updated Sep 15, 2020
include lammps-related modules in coverage measurement

!2035 · opened Sep 04, 2020 by Ask Hjorth Larsen lammps
- 3
updated Sep 13, 2020
WIP: Update lammps input write in OPLS io

!2033 · opened Sep 03, 2020 by Daniel S. Karls
- 1
- 0
updated Sep 04, 2020
Draft: GenericFileIOCalculator (previously: DataDrivenCalculator)

!2027 · opened Sep 02, 2020 by Ask Hjorth Larsen
- 2
- 3
updated Oct 09, 2020
Fix read energy value inconsistency between read_vasp_out and read_vasp_xml

!2026 · opened Sep 02, 2020 by marian-code VASP
- 9
updated Sep 09, 2020
WIP: Reflective NEB 1 of 2 tasks completed

!2023 · opened Aug 27, 2020 by Steen Lysgaard
- 13
updated Sep 22, 2020
WIP: fix nearest neighbors search

!2021 · opened Aug 20, 2020 by Pietro F. Fontana
updated Sep 23, 2020
[dlp4] add more details from trajectory reading

!2017 · opened Aug 17, 2020 by Alin Marin Elena
- 2
updated Aug 27, 2020
correcting the memory problem by looping over frequencies

!2013 · opened Aug 15, 2020 by Peter KOVAL
- 2
updated Sep 04, 2020