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v1thesource
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CASTEP
Little programs that help with data manipulation of files in the CASTEP density functional theory code.
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Simplify CASTEP elastic constants method
#9
v1thesource
opened
7 years ago
0
put asserts everywhere - sanitise inputs
#8
v1thesource
opened
7 years ago
0
use basename(dirname 'path') to check charges in .param files
#7
v1thesource
opened
7 years ago
0
check .param files for duplicates and remove
#6
v1thesource
closed
7 years ago
1
Cleanup useless files
#5
v1thesource
opened
7 years ago
1
General submission script
#4
v1thesource
opened
7 years ago
0
Simulation completion check
#3
v1thesource
opened
7 years ago
0
Brouwer diagram sensitivity analysis
#2
v1thesource
closed
7 years ago
1
Extracting final energy from .castep
#1
v1thesource
closed
6 years ago
1