search

theochem / procrustes

Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
https://procrustes.qcdevs.org/
GNU General Public License v3.0
109 stars 20 forks source link

Installing with pip according to instructions does not work #116

Closed geloescht closed 3 years ago

geloescht commented 3 years ago

This is on Python 3.9. pip install qc-procrustes results in this error:

ERROR: Could not find a version that satisfies the requirement qc-procrustes (from versions: none)
ERROR: No matching distribution found for qc-procrustes
FanwangM commented 3 years ago

Thank you for your interest in our package.

We haven't released procrustes to PyPI yet, but you can install it with

# download package with git or manually download the ZIP  file
git clone git@github.com:theochem/procrustes.git
#  install package with pip
cd procrustes
pip install .

Please let me know if it does not work. @geloescht

FanwangM commented 3 years ago

I am going to close this issue for now. But feel free to reopen if you still have problems with package installation and I would be very happy to help.

geloescht commented 3 years ago

I can confirm that this works. It does install a number of dependencies that seem unnecessary for a production environment (sphinx, pytest), but that might have something to do with installing from a local directory rather than PyPI. I hope Procrustes will be released soon! The methods in more common libraries such as SciPy are seriously lacking. Keep up the good work!

FanwangM commented 3 years ago

Thanks for the nice words!!

FarnazH commented 2 years ago

Thanks for your interest @geloescht. Just to let you know, we have released a dev version of procrustes on conda and pypi (see the updated installation instructions). We will release a main release in the coming days.