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Open
181
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2,744
Closed
456
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Updated date
ENH: Added function to compute numeric stress.
!432
· created
Feb 27, 2017
by
Lars Pastewka
Closed
2
updated
Feb 28, 2017
Fix inconsistent file mode for potcar writing in vasp
!425
· created
Feb 18, 2017
by
Paweł T. Jochym
VASP
Closed
4
updated
Feb 27, 2017
WIP: atoms.cell has shape nx3
!321
· created
Oct 27, 2016
by
Ask Hjorth Larsen
Closed
30
updated
Feb 27, 2017
fix ulm/numpy/python2 file-object problem
!407
· created
Feb 01, 2017
by
Ask Hjorth Larsen
Closed
9
updated
Feb 06, 2017
Additive constraints
!379
· created
Dec 09, 2016
by
Peter Doak
Closed
1
updated
Jan 23, 2017
Use initial magnetic moments in phonon calculations
!380
· created
Dec 13, 2016
by
Sten Haastrup
Closed
updated
Dec 13, 2016
WIP: General, rigid simple-point charge non-covalent interaction potential
0 of 3 checklist items completed
!353
· created
Nov 23, 2016
by
Asmus Ougaard Dohn
Closed
3
updated
Nov 25, 2016
Make ase.calculators.emt.emt more consistent with Asap when fixed_cutoff=False.
!334
· created
Nov 10, 2016
by
Jakob Schiøtz
Closed
4
updated
Nov 22, 2016
Update atoms.py
!345
· created
Nov 15, 2016
by
marc barbry
Closed
4
updated
Nov 16, 2016
BUG: Fixed fallback parser working for keywords but not blocks
!342
· created
Nov 14, 2016
by
Simone Sturniolo
Closed
updated
Nov 14, 2016
WIP: Nocell
!315
· created
Oct 21, 2016
by
Ask Hjorth Larsen
Closed
3
updated
Nov 02, 2016
Revert "Merge branch 'spdftcalc_kpts' into 'master'"
!328
· created
Nov 01, 2016
by
Eric Hermes
Closed
updated
Nov 01, 2016
Fix ambe rdoc
!275
· created
Sep 15, 2016
by
Ghost User
Closed
6
updated
Oct 25, 2016
ENG: new LoggingCalculator to record and plot number of calls to calculator
!256
· created
Sep 07, 2016
by
James Kermode
Closed
4
updated
Oct 05, 2016
ENH: Atoms.get_spacegroup() method which determines the spacegroup from the Atoms.positions
!298
· created
Oct 05, 2016
by
Emmanuel FARHI
Closed
updated
Oct 05, 2016
ENH: Atoms.get_spacegroup() method which determines the spacegroup from the Atoms.positions
!295
· created
Sep 30, 2016
by
Emmanuel FARHI
Closed
4
updated
Oct 05, 2016
BUG: Unexpected error getting row in parallel.
!296
· created
Oct 04, 2016
by
Steen Lysgaard
Closed
2
updated
Oct 04, 2016
Python3 pickle
!284
· created
Sep 21, 2016
by
Sten Haastrup
Closed
updated
Sep 21, 2016
BUG: stopped vasp calculator from witing a KPOINTS file when KSPACING is specified.
!253
· created
Sep 02, 2016
by
keeeto
Closed
3
updated
Sep 15, 2016
WIP: Updating langevin to work with QM/MM and RATTLE constraints (from @asod)
!252
· created
Sep 02, 2016
by
Jakob Schiøtz
Closed
1
updated
Sep 15, 2016
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