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openkim / kliff

KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
https://kliff.readthedocs.io
GNU Lesser General Public License v2.1
34 stars 20 forks source link

Pytorch #3

Closed yafshar closed 5 years ago

yafshar commented 5 years ago

@mjwen I have updated the c++ codes with the new STL-like container for multi-dimensional arrays. Underlying storage is a 1-dimensional array. I removed all the allocation and deallocation by hand to avoid unwanted exceptions and memory leak.

Also, I added a CDDL LICENSE file. I am not sure if this is the policy you want to follow. We can remove it.

mjwen commented 5 years ago

@yafshar Thanks for the PR. It looks great, especially the STL-like container for multi-dimensional arrays. I will merge it.

FYI, I tend to format the C++ source using "clang-format" (with the same style as KIM-API) and the python source using "black". This can be easily done for all sources via utils/format_soruce.py. I will format it after merge.