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stringbuilder
86d15e2d
·
use StringBuilder for GULP input files
·
Jul 02, 2017
fix-amber-test
f8306578
·
write required pdb file. Fixes: #102
·
Jun 09, 2017
ase_09_05_with_TOFU
261a5bae
·
added TOFU+TS to ase
·
May 09, 2017
ase-dlpoly
53638ece
·
minor formatting changes. Formatting/text of docstrings
·
Apr 12, 2017
mag
72b53bba
·
Documentation and fix initial_magmom.
·
Apr 05, 2017
cp2k_bandstructure2
c87a5733
·
fix pyflakes
·
Mar 07, 2017
phonon_write
ec9185dc
·
Filename should be first argument
·
Feb 22, 2017
more_robust_spacegroup
cae9b891
·
Removed unnessesary float convertions
·
Jan 12, 2017
fix_wannier
68e1d24b
·
Fix writing Wannier functions to file
·
Dec 15, 2016
hide-search
31540d40
·
first commit
·
Dec 07, 2016
cp2k_bandstructure
7277cbce
·
Implement bare minimum for band structure calculation
·
Nov 01, 2016
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