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Rafael-G-C
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pyDFTD3
Python version of Grimme's D3-dispersion correction for Gaussian input/output
http://www.patonlab.com
MIT License
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Connect testing to new code
#16
bast
closed
3 years ago
3
adding the files from my rewrite
#15
bast
closed
3 years ago
2
Use multiprocessing for parallel evaluation of derivatives
#14
robertodr
closed
3 years ago
1
Getting diffs for specified elements
#13
Rafael-G-C
closed
3 years ago
8
Optimization ideas
#12
robertodr
opened
3 years ago
0
Some gradient
#11
Rafael-G-C
closed
3 years ago
13
d3 diff so far
#10
Rafael-G-C
closed
3 years ago
4
added doctstring and rearranged d3 params
#9
Rafael-G-C
closed
3 years ago
1
documentation and rearrangement
#8
Rafael-G-C
closed
3 years ago
4
working with flat coordinates
#7
Rafael-G-C
closed
3 years ago
1
Allow to read input from JSON
#6
robertodr
closed
3 years ago
1
Preparing for JAX
#5
robertodr
closed
3 years ago
2
Refactor
#4
robertodr
closed
3 years ago
1
Update license (following upstream)
#3
bast
closed
4 years ago
0
Notes about optional parts
#2
bast
opened
4 years ago
0
added missing test
#1
Rafael-G-C
closed
3 years ago
6