Conda installation for pyxtp

Question

Conda installation for pyxtp

NicoRenaud opened this issue 2 years ago · comments

together with @baumeier and @suvayu we are trying to finish the development of the python interface for xtp. Most users of the python library would most likely want to install it in a dedicated conda env with all the dependencies they need.

With the current build system, I think users would have to specify the PYTHON_INSTDIR to point to their current conda environment. One solution I could find to allow the installation in the active conda env was to change the the python prefix in the pyxtp Cmake : NicoRenaud@7cffc5a

However I am by no means a CMAKE person and there might be a better solution.

Would you have any idea regarding the install of pyxtp in a conda env ?

Thanks

Christoph Junghans · Answer 1 · Wed Dec 14 2022 02:22:45 GMT+0800 (China Standard Time)

Hmm, I am not sure about it.

Wouldn't the right approach be to use -DCMAKE_INSTALL_PREFIX=<your conda env prefix>. Otherwise parts of VOTCA will be installed in the conda env and the rest in CMAKE_INSTALL_PREFIX, which seems bad.

For packaging we need the following use cases:

Don't install stuff outside of CMAKE_INSTALL_PREFIX
Respect DESTDIR environment variable (see https://www.gnu.org/prep/standards/html_node/DESTDIR.html, CMake supports that as well)

As a side note cg.get_python_lib() is obsolete so we will need to find another solution for that one, see pdoc3/pdoc#392

Christoph Junghans · Answer 2 · Sat Dec 24 2022 00:49:14 GMT+0800 (China Standard Time)

Maybe @jan-janssen can help here, I am not very familiar with setup.py and all these things.

Jan Janssen · Answer 3 · Sat Dec 24 2022 06:27:58 GMT+0800 (China Standard Time)

Maybe @jan-janssen can help here, I am not very familiar with setup.py and all these things.

I am a bit confused here. If pyxtp is a python package which can be installed using pip install . then I would assume that it looks for the corresponding libraries in the LIBPATH. So if votac was installed via conda then the corresponding library should already be in the corresponding LIBPATH. The main focus on the conda side is that we want to build the library once and then link to it from all the packages that depend on it. In this case it might be helpful to release the xtp library as standalone package without requiring a full votac installation. Still I guess all this would be much easier to understand if someone could point me to the pyxtp code.

Christoph Junghans · Answer 4 · Thu Nov 16 2023 05:30:05 GMT+0800 (China Standard Time)

@NicoRenaud is this still an issue?

Nicolas Renaud · Answer 5 · Thu Nov 16 2023 16:05:06 GMT+0800 (China Standard Time)

Not anymore ! I'll close the issue