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455
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Updated date
Update npt.py - minor changes noted for documentation of variables and units.
!1313
· created
Aug 15, 2019
by
logsdail
Closed
updated
Aug 16, 2019
Update lammpsrun.py: The enviornment variable for Lammps executable has...
!1312
· created
Aug 15, 2019
by
logsdail
Closed
updated
Aug 16, 2019
WIP: Streamable minimal json format
!757
· created
Feb 09, 2018
by
Ask Hjorth Larsen
Closed
5
updated
Aug 11, 2019
Stringbuilder class for O(N) string building with +=.
!565
· created
Jul 02, 2017
by
Ask Hjorth Larsen
Closed
4
updated
Aug 11, 2019
WIP: More consistent Atom class
!580
· created
Jul 14, 2017
by
Ask Hjorth Larsen
Closed
2
updated
Aug 11, 2019
Added test file for Au optimization using GULP
!1308
· created
Aug 08, 2019
by
Amarjit Singh Gaba
Closed
updated
Aug 08, 2019
Added 'stress' to GULP implemented_properties
!1291
· created
Jul 29, 2019
by
Amarjit Singh Gaba
Closed
updated
Jul 29, 2019
WIP: remove the Parameters.read() function
!1106
· created
Feb 22, 2019
by
Ask Hjorth Larsen
Closed
6
updated
Jul 05, 2019
BUGFIX: Conflicting Castep parameters
!1257
· created
Jul 02, 2019
by
Adam Jackson
CASTEP
Closed
7
updated
Jul 03, 2019
Xtd write ase.io functionality
!1156
· created
Apr 17, 2019
by
Geun Ho Gu
Closed
10
updated
Jun 09, 2019
Extend lammpsrun and lammpslib
!1118
· created
Mar 15, 2019
by
Mingjian Wen
Closed
8
1
updated
May 17, 2019
Easier load function
!1180
· created
May 10, 2019
by
David Kleiven
Closed
1
updated
May 10, 2019
WIP: Pipek-Mezey Wannier functions
!536
· created
Jun 15, 2017
by
Elvar Jonsson
Closed
3
updated
May 05, 2019
WIP: ENH: Added three keywords in vasp caculator: langevin_gamma, langevin_gamma_l and pmass
!560
· created
Jun 29, 2017
by
Otto Kohulák
VASP
Closed
12
1
updated
May 05, 2019
WIP: Fix determination of special kpoints used in band structure paths
!690
· created
Dec 14, 2017
by
Morten Gjerding
Closed
2
updated
May 05, 2019
WIP: Fix writing Wannier functions to file
!382
· created
Dec 16, 2016
by
Rasmus K
Closed
6
updated
May 04, 2019
Nomad io format
!844
· created
May 29, 2018
by
Ask Hjorth Larsen
3.18.0
Closed
55
1
updated
May 03, 2019
Ga singular
!1171
· created
May 03, 2019
by
David Kleiven
Closed
1
updated
May 03, 2019
WIP: [ENH] Full upgrade of phonons.py to make use of symmetries.
!752
· created
Feb 08, 2018
by
Emmanuel FARHI
Closed
11
updated
Apr 30, 2019
introduce AtomsInfo to store atoms.info dictionary
!1008
· created
Nov 05, 2018
by
Florian Knoop
Closed
6
updated
Apr 30, 2019
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