How to run the program | possible typo in README.md

[DavidCdeB]

Thanks for this program. I have this question:

After git cloning the repository, how can you run the program?

Is just by simply running the executable located in ./acpype/acpype_lib/acpype.py ?

Or does it require extra installation steps?

As far as I can read in the README.md:

To Install

At folder acpype, type:

ln -s $PWD/acpype.py /usr/local/bin/acpype

where it should be:

At folder acpype_lib, type:

[alanwilter]

We are reviewing it and README need an update. Docker and Conda are outdated.

For the moment, try this:

Use conda to install Ambertools and Openbabel:

conda create -n acpype --channel conda-forge ambertools openbabel

git clone https://github.com/alanwilter/acpype.git

ln -s $PWD/acpype.py /usr/local/bin/acpype

[DavidCdeB]

Thanks, but I'm not using Docker or Conda methods. I've installed Openbabel, and Ambertools is already in the system. I'm just git cloning the repository and trying to run acpype. Is acpype program executed just by running ./acpype/acpype_lib/acpype.py ? Thanks.

[alanwilter]

Ah if you have them, then yes.