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CUDA-accelerated ASE D3 calculator #152
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for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
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We need to solve below before merge. High priority comes first.
For second, currently I got this error if I didn't source cuda things: !! cmd_obj.run() CUDA is not installed or nvcc is not available.Skipping compilation of libpaird3. error: can't copy '/tmp/tmpv1vvfpe9.build-lib/libpaird3.cpython-311-x86_64-linux-gnu.so': doesn't exist or not a regular file [end of output] note: This error originates from a subprocess, and is likely not a problem with pip. ERROR: Failed building editable for sevenn Failed to build sevennERROR: ERROR: Failed to build installable wheels for some pyproject.toml based projects (sevenn) |
…essary init, variable names, branch selection
for more information, see https://pre-commit.ci
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git clone {SevenNet}
cd SevenNet
pip install .
ls sevenn/ 지금 setup.py에 build_ext 에서 실제 사용하는 방식으로 하지 않고 subprocess.run 으로 구현되어 있어서 그런 것 같은데 대안이
2번은 torch 내장으로 유저 custom code 컴파일하고 불러오는 기능이 있는데 그걸 활용하는 거고 1번은 나도 좀 찾아봤는데 제대로 된 docs가 없는 것 같더라.. |
It compiles
libpaird3.so
using nvcc when installing via pip. If the compilation fails, it is skipped.If libpaird3.so is available, the D3Calculator can be used.
Could you review a few changes that might be aggressive?
Additionally, I will reinforce the code related to D3 numerical tests.