Installation and Documentation Improvements Needed

[huangnengCSU]

Dear Developer,

Could someone provide clear installation instructions, including the required Python version and dependencies? Alternatively, releasing a Docker image could greatly simplify installation.

A well-organized documentation would be extremely helpful for users.

Thank you!

[margaux-david]

Hi @huangnengCSU, have you figured out a way to install the package and get it to work? I am struggling with the same error and cannot seem to make it work. When running like calc_ase --help, I get this output:
NameError: name '__LORALS_SETUP__' is not defined [...]
and AttributeError: scipy.stats.stats has no attribute KstestResult; furthermore, scipy.stats.stats is deprecated and will be removed in SciPy 2.0.0. Did you struggle with a similar error? How did you get it to work ? Thank you so much!

[huangnengCSU]

No, I haven't resolved this issue. It seems like no one is maintaining this tool.

[fbyukgo]

Hey @margaux-david, @huangnengCSU,

I'm not sure if this is still a relevant issue, but the workaround I found is:

Install scipy separately in your conda environment before running the LORALS installation script, as the LORALS installation somehow fails to install it properly:
conda install scipy=1.7.3

Then run the installation script:
python setup.py install

After that, check the installation by running:
calc_ase --help

Hopefully this works for you as well!