Pip-INstallable Dockerized Applications
pip install pinda==0.2.0rc2
Pip-INstallable Dockerized Applications
pinda is designed to deliver dockerized versions of software packages that have a user interface that is as identical as possible to what would be available if the package was installed in the conventional way.
For example, to install Gromacs version 2019:
% pinda install gromacs 2019
Once the installation is complete, you will find the 'gmx' command in your path.
Easiest via pip:
% pip install pinda
To see a list of packages available via pinda:
% pinda list
ambertools 16 AmberTools version 16
ambertools 18 AmberTools version 18
* gromacs 2019 Gromacs version 2019
gromacs 2019-cuda Gromacs version 2019 with CUDA support
* obabel 2.4.1 Open Babel version 2.4.1
vina 1.1.2 AutoDock Vina and selected AutoDock Tools
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Packages that you have already installed are asterisked.
To install a package:
% pinda install ambertools 18
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To uninstall a package:
% pinda uninstall obabel 2.4.1
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For detailed information on a package:
% pinda info ambertools 18
AmberTools version 18
This pinda distribution provides the following commands:
"sander" : the Amber/Ambertools "sander" command
"amber-shell" : drops you into a bash shell from which all other
AmberTools commands are accessible (e.g. tleap).
For full license and usage information, please visit http://ambermd.org
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You need to have Docker installed on your machine. The containerised versions of the applications can only 'see' files that are in the directory a command in invoked from, or a subdirectory of this, so for example:
% gmx mdrun -s bpti.tpr # This is fine
% gmx mdrun -s ../bpti.tpr # This won't work
Charlie Laughton charles.laughton@nottingham.ac.uk
BSD 3-clause