In order to run MALA you have to have the following packages installed:
- ase
- numpy
- scipy
See also the requirements.txt
file.
You can install each Python package with
$ pip install packagename
or all with
$ pip install -r requirements.txt
or just install the package along with dependencies
$ pip install -e .
(note: the -e
is absolutely crucial, so that changes in the code will be
reflected system wide)