Merge requests · ase / ase · GitLab

Draft: ENH: Updated read_castep_geom to also read in the stress.

!2539 · created Oct 15, 2021 by Vlad Cărare
- 2
updated Oct 15, 2021
ENH: Enable io.read() from GPAW logfile including the applied constraints

!2538 · created Oct 12, 2021 by Georg Kastlunger
- 1
- 1
updated Oct 14, 2021
Exciting calc

!2537 · created Oct 12, 2021 by daniel speckhard
- 2
updated Oct 12, 2021
Draft: defect and supercell setup utilities 0 of 7 tasks completed

!2532 · created Oct 07, 2021 by Fabian Bertoldo
- 0
updated Oct 15, 2021
Draft: Quantum Espresso ph.x and friends interface. 3 of 6 tasks completed

!2530 · created Oct 04, 2021 by Anubhab Haldar
- 0
updated Oct 04, 2021
Add BLYP to known VASP functionals

!2529 · created Sep 30, 2021 by Tristan Maxson VASP
- 2
updated Oct 08, 2021
Fixing bug in plumed interface ( issue 972)

!2528 · created Sep 30, 2021 by Daniel Sucerquia Gaviria
- 6
updated Oct 11, 2021
OpenMX 3.9 `.scfout` compatibility fix

!2524 · created Sep 21, 2021 by Shim JaeHwan
- 10
updated Oct 05, 2021
Put list of calculators in table on frontpage

!2523 · created Sep 14, 2021 by Nikolaj Knøsgaard
- 5
updated Sep 17, 2021
trajectory accepts path

!2522 · created Sep 14, 2021 by Sahar Pakdel
updated Sep 16, 2021
Removed atoms = atoms keyword from generic calculator

!2520 · created Sep 14, 2021 by Mark Kamper Svendsen
- 3
updated Sep 16, 2021
fixed the atoms truncation in ase/io/py.py

!2518 · created Sep 14, 2021 by sajid ali
- 2
updated Sep 16, 2021
Fix make filenames explicit (to solve #830)

!2514 · created Sep 14, 2021 by Fabian Bertoldo
- 5
updated Sep 16, 2021
Implement entry point for registering IO formats from external packages

!2506 · created Sep 09, 2021 by henning_j
- 1
- 0
updated Oct 07, 2021
Update contour exploration to the newer numpy rng format

!2497 · created Sep 03, 2021 by Michael Waters
updated Sep 08, 2021
update eos.py, e0 when using antonschmidt

!2496 · created Aug 26, 2021 by nzhan1
- 1
updated Aug 28, 2021
updated reading in forces from MOPAC output in cases where the force is so large the line.split() can not get the value because there is no longer a space

!2494 · created Aug 23, 2021 by Alexander van Teijlingen
- 7
updated Sep 14, 2021
Draft: introduce PhononsData and improve Phonons test coverage

!2493 · created Aug 20, 2021 by Michael Lamparski
- 7
updated Sep 03, 2021
ENH: enable ase.io.extxyz to read mass property

!2492 · created Aug 18, 2021 by zc62
- 9
updated Aug 22, 2021
Draft: FixXXX constraints: Respect whether user specified indices or mask.

!2490 · created Aug 12, 2021 by Jakob Schiøtz
- 2
updated Aug 12, 2021

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