Merge requests · ase / ase · GitLab

Do not update/delete: Banner broadcast message test data

Do not update/delete: Notification broadcast message test data

Typo fix

!622 · created Sep 29, 2017 by username-removed-1510271 master
- Closed
- 3
updated Oct 02, 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
BUG: Remove constraints before repeating

!606 · created Sep 07, 2017 by username-removed-255251 master
- Closed
- 15
updated Sep 21, 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
[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
WIP: Add hexagonal crystal structure with 60 degrees between the axes

!589 · created Aug 04, 2017 by username-removed-71423 master
- Closed
- 0
updated Aug 10, 2017
Preparing for parallel autoneb gpaw test (2nd try)

!578 · created Jul 13, 2017 by username-removed-255060 master
- Closed
- 0
updated Jul 13, 2017
Preparing for parallel autoneb gpaw test

!577 · created Jul 13, 2017 by username-removed-255060 master
- Closed
- 0
updated Jul 13, 2017
Add method to recognize that something represents one or more images

!571 · created Jul 08, 2017 by username-removed-71312 master
- Closed
- 10
updated Oct 06, 2017
WIP: Resolve "TST: netcdftrajectory"

!534 · created Jun 14, 2017 by username-removed-151986 master
- Closed
- 0
updated Jun 14, 2017
write required pdb file. Fixes: #102

!529 · created Jun 09, 2017 by username-removed-71312 master
- Closed
- 1
updated Jun 09, 2017
BUG: write_turbomole() in ase.io.turbomole does not write the constraints for fixed atoms

!506 · created May 15, 2017 by username-removed-709664 master
- Closed
- 6
updated May 23, 2017
BUG: fix bug in read_vasp_out()

!492 · created Apr 27, 2017 by username-removed-131198 master
- Closed
- 0
updated Apr 27, 2017
BUG: Move set_calculator() call out of loop over atoms

!491 · created Apr 27, 2017 by username-removed-131198 master
VASP
- Closed
- 1
updated Apr 27, 2017
ase dlpoly

!477 · created Apr 11, 2017 by username-removed-71312 master
- Closed
- 6
updated Jun 10, 2017
Last problem fixed with translation functions, confirmed to work.

!476 · created Apr 11, 2017 by username-removed-263547 master
- Closed
- 3
updated Apr 11, 2017
WIP: One command line tool "ase" to replace all the other ones ("ase-gui", "ase-db", ...)

!452 · created Mar 21, 2017 by username-removed-71423 master
- Closed
- 0
updated Mar 21, 2017
WIP: New webinterface

!451 · created Mar 17, 2017 by username-removed-1167709 master
- Closed
- 6
updated Apr 03, 2017
ase.db metadata

!448 · created Mar 15, 2017 by username-removed-71423 master
- Closed
- 1
updated Mar 21, 2017
Added the capability in i/o to read the dipole moment from vasprun.xml if it exists

!443 · created Mar 09, 2017 by username-removed-1159592 master
- Closed
- 0
updated Mar 09, 2017

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