Upgrade pytraj for AmberTools16 - Amber-MD/pytraj GitHub Wiki
How?
- remove old versions
rm -rf $AMBERHOME/lib/python2.7/site-packages/pytraj
# you might need to change to your python version
rm -rf $AMBERHOME/lib/libcpptraj.so # or libcpptraj.dylib if using osx
- install pytraj
Either using conda (prefer) or using pip
conda
amber.conda install -c ambermd pytraj==1.0.7
pip
amber.pip install pytraj --prefix=$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.