pinda
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.
Installation:
Easiest via pip:
% pip install pinda
Usage:
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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Limitations:
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
Author:
Charlie Laughton charles.laughton@nottingham.ac.uk
License:
BSD 3-clause
1 maintainer
Release files for pinda 0.1.9
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| pinda-0.1.9.tar.gz | 7.7 kB | Details |
Release files / pinda-0.1.9.tar.gz
| Download URL | pinda-0.1.9.tar.gz |
|---|---|
| Size | 7.7 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
b300a458798a0c943e8d17414257e084b9bcb9b205e8387c7ceebf07fa00e321
|
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BLAKE2b-256 checksum How to use checksums |
299874ad5b46ccec4cebad15a2135b97b117c752f3a54c8ce7681e295799021a
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/1.13.0 pkginfo/1.5.0.1 requests/2.19.1 setuptools/39.2.0 requests-toolbelt/0.9.1 tqdm/4.31.1 CPython/3.6.7
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