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Python interface to PLUMED

Project description

Install using the following command:

python -m pip install plumed

WARNING: You will need to also build and install the plumed library (see and make sure the file (or libplumedKernel.dylib) is available on your system.

You should then make sure the library is found setting the environment variable PLUMED_KERNEL:

export PLUMED_KERNEL=/path/to/
>>> import plumed
>>> p=plumed.Plumed()

If you manage multiple plumed versions on your system using tcl environment modules, this should be taken care automatically by the plumed module.

Alternatively, a pure python solution is:

>>> import plumed
>>> os.environ["PLUMED_KERNEL"]="/path/to/"
>>> p=plumed.Plumed()

Finally, notice that you can set the path to the plumed library directly when declaring a Plumed object:

>>> import plumed
>>> p=plumed.Plumed(kernel="/path/to/")

This will allow you to mix different plumed versions in the same python script.

CHANGES: See the PLUMED documentation.

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