mofplus is the API library to the MOFplus webpage. It can be used to download topologies, bbs, structures, ...
We recommend to install mofplus as part of the cmc-tools and follow the installation instructions in the corresponding README.
Otherwise: In order to install molsys, clone this repository into the destination of your choosing (we always use /home/%USER/sandbox/, also the installation instructions below use this path)
https://github.com/MOFplus/mofplus.git or [email protected]:MOFplus/mofplus.git
Afterwards the PATH and PYTHONPATH have to be updated. Add to your .bashrc :
export PATH=/home/$USER/sandbox/mofplus/scripts:$PATH
export PYTHONPATH=/home/$USER/sandbox/mofplus:$PYTHONPATH
alias mofplus="python3 -i /home/$USER/sandbox/mofplus/mofplus/ff.py"
Mandatory dependencies (python3) are:
- numpy (pip3 install numpy)
- registration on MOFplus
Optional dependencies (mandatory for force field assignment) are:
Once everything is set up properly, the api can be used simply by typing
mofplus
in a terminal. Alternatively, the FF assignment can be used via the query_parameters script as
query_parameters [MFPXFILENAME] "MOF-FF"
where [MFPXFILENAME] is the structure to be assigned and "MOF-FF" is the forcefield to be assigned
Mandatory dependencies to built the documentation can be obtained via pip:
pip install Sphinx
pip install sphinx-rtd-theme
The Documentation can be compiled by running
make html
in the doc folder. A Built directory containing
/built/html/index.html
was created. It can be opened with the browser of your choice
MIT License