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181
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2,744
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Updated date
make ase.io.matplotlib for exporting atoms plot to matplot subplots
!194
· created
Jun 08, 2016
by
Magnus Nord
Closed
36
updated
Jun 13, 2017
ase dlpoly
!477
· created
Apr 11, 2017
by
Ask Hjorth Larsen
Closed
6
updated
Jun 10, 2017
write required pdb file. Fixes: #102
!529
· created
Jun 09, 2017
by
Ask Hjorth Larsen
Closed
1
updated
Jun 09, 2017
amber calculator with docs and test
!282
· created
Sep 21, 2016
by
Ghost User
Closed
6
updated
Jun 07, 2017
ENH: turbomole calculator more file-io-like, qmmm methods added to it, turbomole…
!332
· created
Nov 03, 2016
by
Ghost User
Closed
5
updated
Jun 07, 2017
WIP: Gulp calculator
!307
· created
Oct 13, 2016
by
Andi
Closed
7
updated
May 31, 2017
BUG: write_turbomole() in ase.io.turbomole does not write the constraints for fixed atoms
!506
· created
May 15, 2017
by
Ivan Kondov
Closed
6
updated
May 23, 2017
BUG: fix bug in read_vasp_out()
!492
· created
Apr 27, 2017
by
James Kermode
Closed
updated
Apr 27, 2017
BUG: Move set_calculator() call out of loop over atoms
!491
· created
Apr 27, 2017
by
James Kermode
VASP
Closed
1
updated
Apr 27, 2017
Make phonons able to use initial magnetic moments of atoms
!381
· created
Dec 13, 2016
by
Sten Haastrup
Closed
6
updated
Apr 19, 2017
Last problem fixed with translation functions, confirmed to work.
!476
· created
Apr 11, 2017
by
Tristan Maxson
Closed
3
updated
Apr 11, 2017
WIP: New webinterface
!451
· created
Mar 17, 2017
by
Jakob Gath
Closed
6
updated
Apr 03, 2017
WIP: One command line tool "ase" to replace all the other ones ("ase-gui", "ase-db", ...)
!452
· created
Mar 21, 2017
by
Jens Jørgen Mortensen
Closed
updated
Mar 21, 2017
ase.db metadata
!448
· created
Mar 15, 2017
by
Jens Jørgen Mortensen
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
Joshua
Closed
updated
Mar 09, 2017
Modify vibrations py
!442
· created
Mar 08, 2017
by
Joshua
Closed
updated
Mar 09, 2017
Add vibrations py
!437
· created
Mar 04, 2017
by
Joshua
Closed
updated
Mar 08, 2017
Minor improvement: more robust spacegroup datafile reader
!393
· created
Jan 10, 2017
by
Jesper Friis
Closed
5
updated
Mar 06, 2017
Added charges extxyz.py
!439
· created
Mar 05, 2017
by
Joshua
Closed
6
updated
Mar 06, 2017
Adding the TIP4P force field for water to ASE, compatible with the QM/MM module
!391
· created
Jan 06, 2017
by
Asmus Ougaard Dohn
Closed
35
updated
Mar 01, 2017
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