pyscf/dmrgscf

How to install dmrgscf manually

Opened this issue · 2 comments

jeanwsr commented

Following the README, I clone the repository and modify PYSCF_EXT_PATH. But I guess I need also to compile this extension.
So I tried python setup.py build and the compilation works fine. But how can I install it (i.e. make the compiled libunpack.so work)? It seems python setup.py install cannot place the libunpack.so in a right place.

1234zou commented

Here is what I do: after python setup.py build, I move the libunpack.so file into PySCF lib/, i.e.
mv build/lib.linux-x86_64-3.7/pyscf/lib/libunpack.cpython-37m-x86_64-linux-gnu.so ~/software/pyscf-2.0.1/pyscf/lib/
and it works. I think a few more words should be added into the README for elegant manual installation.

arturosauza commented

Totally agree, I was having a hard time installing dmrgscf extension until I saw these instructions.
The README file must be updated with a better description.