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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 http://www.plumed.org) and make sure the file libplumedKernel.so (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/libplumedKernel.so
python
>>> 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/libplumedKernel.so"
>>> 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/libplumedKernel.so")

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

CHANGES: See the PLUMED documentation.

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