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ase
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cp2k_bandstructure
7277cbce
·
Implement bare minimum for band structure calculation
·
Nov 01, 2016
hide-search
31540d40
·
first commit
·
Dec 07, 2016
fix_wannier
68e1d24b
·
Fix writing Wannier functions to file
·
Dec 15, 2016
more_robust_spacegroup
cae9b891
·
Removed unnessesary float convertions
·
Jan 12, 2017
phonon_write
ec9185dc
·
Filename should be first argument
·
Feb 22, 2017
cp2k_bandstructure2
c87a5733
·
fix pyflakes
·
Mar 07, 2017
mag
72b53bba
·
Documentation and fix initial_magmom.
·
Apr 05, 2017
ase-dlpoly
53638ece
·
minor formatting changes. Formatting/text of docstrings
·
Apr 12, 2017
ase_09_05_with_TOFU
261a5bae
·
added TOFU+TS to ase
·
May 09, 2017
fix-amber-test
f8306578
·
write required pdb file. Fixes:
#102
·
Jun 09, 2017
stringbuilder
86d15e2d
·
use StringBuilder for GULP input files
·
Jul 02, 2017
new-atom-class
a04476c9
·
equality check for Atom objects. Fixes:
#23
·
Jul 14, 2017
hex60
9a4c2f94
·
PEP8
·
Aug 07, 2017
ase-readtest
412ad740
·
Reduce number of checked file formats.
·
Oct 06, 2017
detach-guis
5289583c
·
Fix reciprocal.
·
Oct 09, 2017
detach-windows
362a68c7
·
Use Popen.
·
Oct 14, 2017
fix-special-point-determination
cbf75b68
·
Don't do niggli reduce since it can mess up monoclinic structures with sharp angles
·
Dec 13, 2017
requirements-update
a26ff5cb
·
Update requirements
·
Jan 23, 2018
ase-bin-manifest
015a9f3b
·
add scripts in bin to manifest; they will be included in source distribution...
·
Jan 24, 2018
read-atoms-from-stdin
40e3d241
·
ase gui works on - for stdin; it can only read traj/ulm though
·
Jan 25, 2018
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