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Welcome to the pytraj wiki!

Install

1. Fresh install with pre-shipped cpptraj version (v15.22b)- following those steps (estimated ~20 minutes)

• wget https://github.com/pytraj/pytraj/archive/pytraj.v0.1.beta.tar.gz
• tar -xf pytraj.v0.1.beta.tar.gz
• cd pytraj-pytraj.v0.1.beta/
• sh ./installs/install_cpptraj.sh
• (follow output instruction from above step)
• python setup.py install
• Done
• Simple test: python -c 'import pytraj as pt; pt.run_tests()'

Note: Possible failure: can not find netcdf.h file. Make sure to install netcdeflib or specify its include path

2. Using pip

Not yet supported

3. Using conda

Not yet

4. run small test after installing

python -c 'import pytraj as pt; pt.run_tests()'

if you install via github, you will get full test runs

• cd tests
• python ./RunAllAndFindFailure.py

Possible errors:

1. "ImportError: libcpptraj.so: cannot open shared object file: No such file or directory"

you need to add libcpptraj.so to LD_LIBRARY_PATH