Merge requests · ase / ase · GitLab

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Gui arrowkeys rotate

!611 · created Sep 19, 2017 by username-removed-71312 master
- MERGED
- 0
updated Sep 20, 2017
aims: Add support for writing scaled coordinates

!610 · created Sep 19, 2017 by username-removed-1623292 master
- MERGED
- 3
updated Sep 19, 2017
Add instructions to make EasyBuild files.

!609 · created Sep 14, 2017 by username-removed-265766 master
- MERGED
- 0
updated Sep 19, 2017
ENH: add "print_level" key word in "global" section to ase.calculators.cp2k

!608 · created Sep 10, 2017 by username-removed-1599604 master
- CLOSED
- 4
updated Sep 23, 2017
ase.db tutorial

!607 · created Sep 07, 2017 by username-removed-71423 master
- MERGED
- 0
updated Sep 08, 2017
BUG: Remove constraints before repeating

!606 · created Sep 07, 2017 by username-removed-255251 master
- CLOSED
- 15
updated Sep 21, 2017
Handle special k-points correctly for monoclinic cells

!605 · created Sep 04, 2017 by username-removed-71423 master
- MERGED
- 0
updated Sep 04, 2017
BUG: Fixed spacegroup ordering in Python 3

!604 · created Aug 30, 2017 by username-removed-284116 master
- MERGED
- 1
updated Aug 31, 2017
TST: fix dos test for 32 bit Anaconda

!603 · created Aug 29, 2017 by username-removed-261087 master
- MERGED
- 2
updated Sep 01, 2017
WIP: Add new interface to Crystal14

!602 · created Aug 29, 2017 by username-removed-1556373 master
updated Sep 04, 2017
[ENH] cp2k.py: make calculator more tolerant to work with CP2K >= 2.6 and precise potential name

!601 · created Aug 28, 2017 by username-removed-646258 master
- CLOSED
- 1
- 5
updated Sep 08, 2017
Exciting calculator and io

!600 · created Aug 25, 2017 by username-removed-1563071 master
- MERGED
- 3
updated Sep 05, 2017
ENH: Added parser for QBox output files

!599 · created Aug 24, 2017 by username-removed-1175325 master
- MERGED
- 3
updated Sep 06, 2017
ENH: Point charge embedding and QMMM functionality in Turbomole calculator

!598 · created Aug 24, 2017 by username-removed-709664 master
- MERGED
- 6
updated Sep 06, 2017
Tetrahedron DOS

!597 · created Aug 22, 2017 by username-removed-71423 master
- MERGED
- 0
updated Aug 23, 2017
[ENH] octopus.py: allow to use ASE_OCTOPUS_COMMAND env var so that e.g. we can use MPI...

!596 · created Aug 17, 2017 by username-removed-646258 master
- CLOSED
- 3
updated Aug 18, 2017
ENH: introduce sorting of scatter dots according to their color

!595 · created Aug 15, 2017 by username-removed-406082 master
- MERGED
- 0
updated Aug 16, 2017
add vacuum keyword to ase.build.molecule()

!594 · created Aug 11, 2017 by username-removed-71312 master
- MERGED
- 0
updated Aug 14, 2017
Allow skipping db data in read

!593 · created Aug 11, 2017 by username-removed-71423 master
- MERGED
- 0
updated Aug 14, 2017
Factor out niggli_reduce_cell() function

!592 · created Aug 10, 2017 by username-removed-71423 master
- MERGED
- 0
updated Aug 14, 2017

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