recipe gromacs_py

Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software.

Homepage:

https://github.com/samuelmurail/gromacs_py

Documentation:

https://gromacs-py.readthedocs.io/en/latest/

Developer docs:

https://gromacs-py.readthedocs.io/en/latest/contributing.html

License:

GPL-2.0-only

Recipe:

/gromacs_py/meta.yaml

package gromacs_py

versions:

2.0.3-0,  2.0.2-0,  1.2.1-0,  1.1.1-0

depends acpype:

depends gromacs:

>=2019.1

depends matplotlib-base:

depends numpy:

depends os_command_py:

depends pandas:

depends pdb2pqr_htmd_propka30:

depends pdb_manip_py:

depends python:

>=3.5

depends rdkit:

depends scipy:

depends tqdm:

requirements:

Installation

You need a conda-compatible package manager (currently either micromamba, mamba, or conda) and the Bioconda channel already activated (see set-up-channels).

While any of above package managers is fine, it is currently recommended to use either micromamba or mamba (see here for installation instructions). We will show all commands using mamba below, but the arguments are the same for the two others.

Given that you already have a conda environment in which you want to have this package, install with:

   mamba install gromacs_py

and update with::

   mamba update gromacs_py

To create a new environment, run:

mamba create --name myenvname gromacs_py

with myenvname being a reasonable name for the environment (see e.g. the mamba docs for details and further options).

Alternatively, use the docker container:

   docker pull quay.io/biocontainers/gromacs_py:<tag>

(see `gromacs_py/tags`_ for valid values for ``<tag>``)

Download stats

Link to this page

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