Open calvinp0 opened 1 year ago
My current fix is adjusting the environment.yml file:
name: tst_env
channels:
- defaults
- cantera
- pytorch
- anaconda
- conda-forge
dependencies:
- python
- rmg::rmg
- conda-forge::ase
- conda-forge::cclib >= 1.7.0
- conda-forge::py3dmol
- rmg::rdkit >= 2019.03.4
- codecov
- nose
- matplotlib
- pip:
- git+https://github.com/bp-kelley/descriptastorus
This is unstainable due to the fact the author of the repo for descriptastorus will be merging the update at some point
We can also do something like this:
name: tst_env
channels:
- defaults
- cantera
- pytorch
- anaconda
- conda-forge
dependencies:
- python
- rmg::rmg
- conda-forge::ase
- conda-forge::cclib >= 1.7.0
- conda-forge::py3dmol
- rmg::rdkit>=2019.03.4
- rmg::descriptastorus
- codecov
- nose
- matplotlib
But the problem is we get stuck with descriptastorus 2.2.0 in the RMG Channel
Describe the bug
The package 'descriptastorus' has had a recent fix in the naming convention for the attribute 'gibrat' - https://github.com/bp-kelley/descriptastorus/blob/86eedc60546abe6f59cdbcb12025a61157ba178d/descriptastorus/descriptors/dists.py#L207C1-L207C1 as in scipy they used to refer it to
gilbrat
but have since fixed it to begibrat
(notice the removal of thel
). This is not reflected n the git repository but there was an upload of a new version, 2.6.0, in the conda-forge channel: https://anaconda.org/conda-forge/descriptastorus. And so, the fix up is included in this versionHowever, since AutoTST is kept to python 3.7.* (I believe due to RMG), it installs an older version of scipy (1.7.3), whereas descriptastorus is expecting scipy>=1.9.0. and therefore, the older version still maintains the attribute naming convention as
gilbrat