yoshida-lab/XenonPy

[RFC] too complex to install

Opened this issue · 2 comments

nim-hrkn commented

I failed to install xenonpy on anaconda3 on linux and failed to use the docker xenonpy on linux. (It looks that the docker xenonpy doesn't work because of a proxy problem.)
I am afraid that xenonpy is now too integrated to install. How about separating them into layers, e.g. preset feature, feature calculators, and MDL, and so on, depending on users' purposes?

TsumiNa commented

Thank you for your comment.

Indeed, after upgrading to the new version that expanded xenonpy to cover organic compounds (using RDKit), we start to consider separating installation of xenonpy based on user's need. Currently, xenonpy mainly composed of three packages: PyTorch for deep learning, Pymatgen for inorganic compounds, and RDKit for organic compounds. In the update of v.0.3, we will allow user to choose installing only Pymatgen or RDKit, while PyTorch is a mandatory package.

I hope this will resolve your problem.

stewu5 commented

Starting from v0.5, we will begin to design a new structure for XenonPy installation. Sorry for the delay, but we hope to finally address your issue no later than the v0.6 update of XenonPy.