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BUG: stopped vasp calculator from witing a KPOINTS file when KSPACING is specified.

!253 · created Sep 02, 2016 by username-removed-529586 master
- CLOSED
- 3
updated Sep 15, 2016
ENG: new LoggingCalculator to record and plot number of calls to calculator

!256 · created Sep 07, 2016 by username-removed-131198 master
- CLOSED
- 4
updated Oct 05, 2016
Fix ambe rdoc

!275 · created Sep 15, 2016 by username-removed-1243277 master
- CLOSED
- 6
updated Oct 25, 2016
amber calculator with docs and test

!282 · created Sep 21, 2016 by username-removed-1243277 master
- CLOSED
- 6
updated Jun 07, 2017
Python3 pickle

!284 · created Sep 21, 2016 by username-removed-284882 master
- CLOSED
- 0
updated Sep 21, 2016
ENH: Atoms.get_spacegroup() method which determines the spacegroup from the Atoms.positions

!295 · created Sep 30, 2016 by username-removed-646258 master
- CLOSED
- 4
updated Oct 05, 2016
BUG: Unexpected error getting row in parallel.

!296 · created Oct 04, 2016 by username-removed-256065 master
- CLOSED
- 2
updated Oct 04, 2016
ENH: Atoms.get_spacegroup() method which determines the spacegroup from the Atoms.positions

!298 · created Oct 05, 2016 by username-removed-646258 master
- CLOSED
- 0
updated Oct 05, 2016
WIP: Gulp calculator

!307 · created Oct 13, 2016 by username-removed-775384 master
- CLOSED
- 7
updated May 31, 2017
WIP: Nocell

!315 · created Oct 21, 2016 by username-removed-71312 master
- CLOSED
- 3
updated Nov 02, 2016
WIP: atoms.cell has shape nx3

!321 · created Oct 27, 2016 by username-removed-71312 master
- CLOSED
- 30
updated Feb 27, 2017
Revert "Merge branch 'spdftcalc_kpts' into 'master'"

!328 · created Nov 01, 2016 by username-removed-249965 master
- CLOSED
- 0
updated Nov 01, 2016
ENH: turbomole calculator more file-io-like, qmmm methods added to it, turbomole…

!332 · created Nov 03, 2016 by username-removed-1243277 master
- CLOSED
- 5
updated Jun 07, 2017
Make ase.calculators.emt.emt more consistent with Asap when fixed_cutoff=False.

!334 · created Nov 10, 2016 by username-removed-265766 master
- CLOSED
- 4
updated Nov 22, 2016
BUG: Fixed fallback parser working for keywords but not blocks

!342 · created Nov 14, 2016 by username-removed-285095 master
- CLOSED
- 0
updated Nov 14, 2016
Update atoms.py

!345 · created Nov 15, 2016 by username-removed-281462 master
- CLOSED
- 4
updated Nov 16, 2016
ENH: Add kernel ridge regression module

!350 · created Nov 22, 2016 by username-removed-572613 master
- CLOSED
- 16
updated Jun 28, 2017
WIP: General, rigid simple-point charge non-covalent interaction potential 0 of 3 checklist items completed

!353 · created Nov 23, 2016 by username-removed-559845 master
- CLOSED
- 3
updated Nov 25, 2016
STS functionality to stm.py

!356 · created Nov 28, 2016 by username-removed-867507 master
- CLOSED
- 0
updated Sep 25, 2017
Additive constraints

!379 · created Dec 09, 2016 by username-removed-265993 master
- CLOSED
- 1
updated Jan 23, 2017

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