Merge requests · ase / ase · GitLab

ENH: added flexible command option to lammps input writer

!2781 · created Oct 05, 2022 by Jon Quinlivan
- 0
updated Oct 05, 2022
Simplifications in lammpsrun

!2780 · created Oct 01, 2022 by Ask Hjorth Larsen
- 0
updated Oct 01, 2022
increase force tolerances to address issue #1139

!2777 · created Sep 30, 2022 by James Kermode
- 0
updated Sep 30, 2022
Fix test suite to work with newer versions of Flask (2.2.2)

!2776 · created Sep 26, 2022 by Jakob Schiøtz
- 0
updated Sep 26, 2022
Adapting the povray styles to the correct gamma setting for sRGB

!2775 · created Sep 23, 2022 by Michael Waters
- 1
updated Sep 26, 2022
Fix for ase.db charge property.

!2774 · created Sep 23, 2022 by David M. Rogers
- 1
updated Sep 26, 2022
ENH: Set Atom Tags in General Surface Creation

!2773 · created Sep 23, 2022 by Patrick Melix
- 0
updated Sep 23, 2022
add ABACUS calculator

!2769 · created Sep 19, 2022 by jiyuyang
- 1
- 6
updated Sep 22, 2022
VASP: self.atoms can be accessed but not part of __init__ which can cause exceptions

!2768 · created Sep 19, 2022 by Tristan Maxson VASP
- 0
updated Sep 19, 2022
Update ase/calculators/exciting.py to fix mpi runs

!2764 · created Sep 07, 2022 by Chang Liu
- 0
updated Sep 07, 2022
Draft: Gaussian GenericFileIO

!2760 · created Aug 30, 2022 by Juraj Ovčar
- 0
updated Aug 30, 2022
Enable writing of fractional coordinates to .gen files

!2756 · created Aug 19, 2022 by Justin Bich
- 0
updated Aug 19, 2022
ENH: NWChem Calculator - Perform initial guess with different theory or basis set

!2755 · created Aug 16, 2022 by Logan Ward
- 13
updated Sep 10, 2022
Adding tethered_indices option to NEB interpolation

!2753 · created Aug 15, 2022 by Shuang "Shaun" Han
- 3
updated Aug 29, 2022
Log ode12r failure message in NEB optimizer

!2752 · created Aug 08, 2022 by afonari
- 1
- 1
updated Aug 16, 2022
Bug catching in ase/md/nptberendsen.py

!2744 · created Jul 29, 2022 by VvVLzy
- 1
updated Jul 29, 2022
Draft: Register external IO formats only if needed

!2742 · created Jul 25, 2022 by Tuomas Rossi
- 7
updated Sep 27, 2022
[ABINIT] Modification of the calculator

!2739 · created Jul 21, 2022 by Aloïs Castellano
updated Aug 01, 2022
MAINT: Tidy up new CASTEP mass handling

!2722 · created Jul 05, 2022 by Adam Jackson CASTEP Easy
updated Jul 08, 2022
Draft: Towards decoupling Wannier class from calculators

!2719 · created Jun 30, 2022 by Ask Hjorth Larsen
- 0
updated Jun 30, 2022

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