To install camparitraj during development run.

pip install .


camparitraj has a number of standard dependencies that we suggest should be installed in the following order.

numpy - core numerical computing algorithms scipy - core scientific computing algorithms pandas - core data structure (required by mdtraj but not always included as a dependency) mdtraj - underlying trajectory reading and representation is done by mdtraj

If installed from source, these are included in the dependency tree defined in so in principle should not cause any issues.