Merge requests · ase / ase · GitLab

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Exciting calculator and io

!600 · created Aug 25, 2017 by username-removed-1563071 master
- MERGED
- 3
updated Sep 05, 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
TST: fix dos test for 32 bit Anaconda

!603 · created Aug 29, 2017 by username-removed-261087 master
- MERGED
- 2
updated Sep 01, 2017
BUG: Fixed spacegroup ordering in Python 3

!604 · created Aug 30, 2017 by username-removed-284116 master
- MERGED
- 1
updated Aug 31, 2017
Tetrahedron DOS

!597 · created Aug 22, 2017 by username-removed-71423 master
- MERGED
- 0
updated Aug 23, 2017
Fix LJInteractions qmmm

!502 · created May 05, 2017 by username-removed-1149038 master
- MERGED
- 9
updated Aug 21, 2017
ENH: Read and store energy contributions (kinetic, potential, xc...) from gpaw-output

!576 · created Jul 13, 2017 by username-removed-255251 master
- MERGED
- 2
updated Aug 21, 2017
Simplified interchanging atoms in ase/ga/particle_mutations.py

!586 · created Jul 31, 2017 by username-removed-256065 master
- MERGED
- 0
updated Aug 18, 2017
Improved ase.dft.kpoints.get_special_points() function

!591 · created Aug 10, 2017 by username-removed-71423 master
- MERGED
- 0
updated Aug 16, 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
BUG: Vasp SMASS should be a float

!590 · created Aug 08, 2017 by username-removed-282459 master VASP
- MERGED
- 0
updated Aug 14, 2017
add vacuum keyword to ase.build.molecule()

!594 · created Aug 11, 2017 by username-removed-71312 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
Allow skipping db data in read

!593 · created Aug 11, 2017 by username-removed-71423 master
- MERGED
- 0
updated Aug 14, 2017
ENH: Quantum ESPRESSO writer and Calculator

!582 · created Jul 24, 2017 by username-removed-261087 master
- MERGED
- 9
updated Aug 11, 2017
TST: Vasp XML test should pass if Vasp added extra bands

!588 · created Aug 04, 2017 by username-removed-282459 master VASP
- MERGED
- 2
updated Aug 09, 2017
CP2K: Make asserts side-effect free (fixes issue #144)

!587 · created Aug 03, 2017 by username-removed-367146 master
- MERGED
- 1
updated Aug 09, 2017
Siesta default params

!581 · created Jul 19, 2017 by username-removed-281462 master
- MERGED
- 21
updated Jul 31, 2017
Find command

!558 · created Jun 29, 2017 by username-removed-71423 master
- MERGED
- 8
updated Jul 31, 2017
ENH: an extended Turbomole calculator, new tests and docs

!511 · created May 23, 2017 by username-removed-709664 master
- MERGED
- 19
updated Jul 28, 2017

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