Installer doesn't work (anymore) ?

[DocMinus]

Is it only me who has troubles with the yml file? This seems to be a machine specific list with all depencies and version numbers which doesn't work elsehwere.
While this has nothing to do with the gptchem package per se, considering the amount of interesting experiments included which require things like jupyter, xgboost and other packages it would be easier to just list the required packages, not the dependencies that get installed alongside. This could be done via:

conda env export --from-history >> environment.yml

If the author wants to keep his own env.yml may I recommend to rename appropriately or use a different repository?

If there are any forks or dockers availabe that anyone is willing to share otherwise it would be appreciated.

[kjappelbaum]

Thanks for the feedback. I can try to make a cleaner env file over the next days.

[DocMinus]

thanks! much appreciated!
(^-^)/

[kjappelbaum]

Does the one in #26 work for you?