Installation¶
Installation via package manager¶
We recommend you install mdciao
via the pip Python package installer:
pip install mdciao
Installation via the conda Python package manager is not ready yet.
Note
As almost any Python module, mdciao
comes with some dependencies that will be installed along when installing mdciao
. If you don’t want mdciao
to alter the existing python installation, we highly recommend to create a separate, virtual python environment to install mdciao
into. More info on how to do this in the note about the Python interpreter and environment.
Warning
If you are interested in latest mdciao
features, please use the Installation from source.
Installation from source¶
Note
If you are not familiar with Python environments, please read this Python interpreter and environment note before continuing.
Clone or download mdciao’s github repository to your preferred
programs
orsoftware
folder. If you are using a terminal and have git installed, simply:git clone https://github.com/gph82/mdciao.git
Cloning with
git
will allow you to easily get fixes and new features if you pull regularly. If you don’t have git, you can use wget (or MacOs equivalent) to simply download a snapshot of the repository at its current status (you’ll have to re-dowload again every time to get fixes and new features):wget https://github.com/gph82/mdciao/archive/master.zip
and if you don’t have
wget
simply browse to mdciao’s github repository and download from there via your browser.If you are not familiar with Python environments, please read this Python interpreter and environment note before continuing.
cd
to the (unzipped)mdciao
directory and install from the local source files:python3 -m pip install .
This should install
mdciao
along with all its dependencies. Also, you can use:python3 -m pip install -e .
Adding the option -e or –editable, means that the
mdciao
in your Python path points directly to the sources directory, s.t. changes in the source take effect immediately without re-installing
Warning
On some occasions the above commands don’t install numpy, cython or mdtraj properly. Should that happen to you, we recommend issuing:
pip install cython
pip install numpy
pip install mdtraj
or:
conda install cython
conda install numpy
conda install mdtraj -c conda forge
before installing mdciao
.
Operating systems and Python versions¶
mdciao
is developed in GNU/Linux, and CI-tested via github actions for GNU/Linux and MacOs. Tested python versions are:
GNU/Linux: 3.7, 3.8, 3.9, 3.10
MacOs: 3.7, 3.8, 3.9
So everything should work out of the box in these conditions. Please see this warning for problems during installation from source.
Note
MacOs CI tests sometimes fail with (semi)random segmentation faults, in particular when using mdtraj and compute_dssp, but are in principle sane. (example of recently passed test, example of recently failed tests). More the details on the segmentation error (139 and 11) when calling mdtraj.dsssp can be found here.
Python interpreter and environment¶
conda and pip are very popular, user friendly package managers. A very nice feature of conda is that it installs its own python
interpreter, separate from the system’s Python. It does so in the user’s home directory, s.t. no root privileges are needed at any moment.
This means that it’s very hard to “break” local Python installations (your own or shared installations, like in clusters). So, don’t be afraid to use conda and mess up your Python environment as many times as you like. Wiping and re-installing individual environments is easy (conda remove -n my_test_env –all), same with entire conda installations (delete ~/anaconda3 or ~/miniconda3 from your home directory). None of this will alter your OS-wide Python installation at all!
If you already have conda
, and don’t want to clutter the base
environment, we recommend you create a new environment:
conda create -n for_mdciao
conda activate for_mdciao
If you prefer pip
, please see their documentation on creating a virtual environment.
If neither pip
nor conda
is installed in your system, we recommend you install the bare-bones conda distribution, miniconda
and build from there:
Download the latest miniconda from here
Install by issuing:
sh Miniconda3-latest-Linux-x86_64.sh
and follow the prompt instructions. If you don’t want the anaconda Python interpreter to be your default, just answer no to the last question.