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Gets Around
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Posts 56
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| 11:53:49 PM PDT - Sun, Jun 1st 2014 |
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Summary: I compiled NWChem-src-2014-01-28 including python support, I think, but when I run NWChem with a python statement in the input file, the output file indicates an error "python_input is not in this build of NWChem"
Details: CentOS 6.5 64-bit; make v 4.0; running as a VMware Workstation virtual machine in Win 8.1 Pro. NWChem without python statement runs normally. Simple python scripts work properly.
Environment variables set:
export NWCHEM_TOP=/usr/local/nwchem-6.3
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_MPIF=y
export LIBMPI="-pthread -m64 -lmpi_f90 -lmpi_f77 -lmpi -ldl"
export MPI_LOC=/usr/lib64/openmpi
export MPI_LIB=/usr/lib64/openmpi/lib
export MPI_INCLUDE=/usr/include/openmpi-x86_64
export NWCHEM_MODULES=all python
export PYTHONHOME=/usr/lib64/python2.6
export PYTHONVERSION=2.6
export USE_PYTHON64=y
export LARGE_FILES=TRUE
export MRCC_THEORY=TRUE
export USE_NOFSCHECK=TRUE
export FC=gfortran
export CC=gcc
Compiled with
make nwchem_config
make >& make.log
Make.log contains the following lines. These contain the only occurrences of the term "python":
checking for python... /usr/bin/python
checking for python version... 'import site' failed; use -v for traceback
2.6
checking for python platform... 'import site' failed; use -v for traceback
linux2
checking for python script directory... ${prefix}/lib/python2.6/site-packages
checking for python extension module directory... ${exec_prefix}/lib/python2.6/site-packages
Any hints about how to get python working inside Nwchem 6.3?
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