Upgrade pytraj for AmberTools16

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Hai Nguyen edited this page Jun 9, 2016 · 9 revisions

How?

remove old versions

rm -rf $AMBERHOME/lib/python2.7/site-packages/pytraj
# you might need to change to your python version
rm -rf $AMBERHOME/lib/libcpptraj.so # or libcpptraj.dylib if using osx

install pytraj

Either using conda (prefer) or using pip

conda

amber.conda install -c ambermd pytraj==1.0.6

pip

amber.pip install pytraj --prefix=$AMBERHOME --upgrade

check

# get version
amber.python -c 'import pytraj; print(pytraj.__version__)'

# get pytraj directory
amber.python -c 'import pytraj; print(pytraj)'

Notes

If getting amber.python: command not found, try with normal python command. Please check Amber16 manual.