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Created date
Fix ulm command line tool documentation
!670
· created
Nov 17, 2017
by
Tuomas Rossi
Merged
1
updated
Nov 17, 2017
Add Vim swap files to .gitignore
!669
· created
Nov 17, 2017
by
Tuomas Rossi
Merged
updated
Nov 17, 2017
Pyscf
!668
· created
Nov 15, 2017
by
marc barbry
Merged
10
updated
May 05, 2018
BUG: format error message in lammpsdata
!667
· created
Nov 13, 2017
by
Tom Daff
Merged
updated
Nov 13, 2017
Reference pressure in thermochemistry
!666
· created
Nov 13, 2017
by
Andrew Rosen
Merged
5
updated
Nov 21, 2017
Fix \d-\d error when reading OUTCARs
!665
· created
Nov 13, 2017
by
Andrew Rosen
Merged
4
updated
Dec 12, 2017
WIP: Add Gaussian documentation and simple update to gaussian calculator
!664
· created
Nov 13, 2017
by
Andrew Rosen
Closed
1
updated
Apr 25, 2018
BUG: python3 error if p['lorbit'] is None; optional tolist for ndarray in todict()
!663
· created
Nov 10, 2017
by
Ivan Kondov
Merged
11
updated
Nov 17, 2017
Minor fix for reading cp2k-style PDB trajectories
!662
· created
Nov 10, 2017
by
Maxime Van den Bossche
Merged
1
updated
Nov 11, 2017
Write lzma imports so as to trigger import errors correctly. Fixes: #177
!661
· created
Nov 07, 2017
by
Ask Hjorth Larsen
Merged
2
1
updated
Nov 11, 2017
read_traj and write_traj now accept file objects.
!660
· created
Nov 07, 2017
by
Ask Hjorth Larsen
Merged
1
updated
Nov 13, 2017
MAINT: Fix castep calculator bugs
!659
· created
Nov 06, 2017
by
Simone Sturniolo
Merged
updated
Nov 07, 2017
ENH: added support for file descriptors in Magres format
!658
· created
Nov 06, 2017
by
Simone Sturniolo
Easy
Merged
updated
Nov 07, 2017
Improvements related to the preconditioned optimizers
!657
· created
Nov 05, 2017
by
Maxime Van den Bossche
Merged
15
updated
Nov 14, 2017
WIP: Add Gaussian documentation and simple update to gaussian calculator
!656
· created
Nov 04, 2017
by
Andrew Rosen
Closed
3
updated
Nov 13, 2017
BUG: Fix x3d on windows
!655
· created
Nov 03, 2017
by
Logan Ward
Merged
26
updated
Nov 17, 2017
Add atoms.get_angles() for getting multiple angles in one go
!654
· created
Nov 03, 2017
by
Tristan Maxson
Merged
11
updated
Dec 05, 2017
Build docs in CI
!653
· created
Nov 03, 2017
by
Jens Jørgen Mortensen
Merged
updated
Nov 03, 2017
ENH: Better standards with fall back for pdb
!652
· created
Oct 31, 2017
by
Tom Daff
Merged
updated
Nov 01, 2017
Ga convex hull tutorial adjustments
!651
· created
Oct 31, 2017
by
Steen Lysgaard
Merged
updated
Oct 31, 2017
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