Installation and minimal example not working

rinikerlab / PyGromosTools

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

https://rinikerlab.github.io/PyGromosTools/

MIT License

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Installation and minimal example not working #293

Closed LaurianeJD closed 1 year ago

LaurianeJD commented 2 years ago

Problems in installation of pygromos:

conda_env.yml must be called conda_env.yaml
typo in setup.py (G of Gromos missing in the comment)

Minimal example from https://github.com/rinikerlab/PyGromosTools not working:

project_dir=root_dir not supported in the current branch
step_name=step_name not defined

I'll open a PR together with @pultar to address these issues.

pultar commented 1 year ago

Is fixed now: https://github.com/rinikerlab/PyGromosTools/pull/294