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