Molcas Forum

Ada

Member

Registered: 2021-03-19

Posts: 2

[SOLVED] OpenMolcas installation issue - pyparsing

Hi,

I'm trying to install OpenMolcas on Ubuntu 20.04.2 LTS. I've followed the installation instructions but when I run cmake I get the following:

-- Found PythonInterp: /usr/bin/python3 (found suitable version "3.8.5", minimum required is "3.0")
Configuring compilers:
Detecting Molcas version info:
-- OPENMOLCAS_VERSION: v21.02-634-ge0046dc74
Detecting system info:
-- OS: Linux-x86_64
-- ADDRMODE: 64
-- PLATFORM: LINUX64
Configuring HDF5 support:
-- HDF5: Using hdf5 compiler wrapper to determine C configuration
-- HDF5_INCLUDE_DIRS: /usr/include/hdf5/serial
-- HDF5_C_LIBRARIES: /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libdl.so;/usr/lib/x86_64-linux-gnu/libm.so
Configuring linear algebra libraries:
-- Using internal LAPACK+BLAS libraries (SLOW!)
-- LINALG_LIBRARIES: lapack;blas
Gromacs interface DISABLED
BLOCK interface DISABLED
CHEMPS2 interface DISABLED
MSYM support DISABLED
QCMaquis DMRG support DISABLED
NECI interface DISABLED
EFP interface DISABLED
GEN1INT support DISABLED
libwfa support DISABLED
NEVPT2 support DISABLED
MolGUI DISABLED
Configuring runtime environment settings:
-- DEFMOLCASMEM:  2048
-- DEFMOLCASDISK: 20000
-- RUNSCRIPT:    $program $input
-- RUNBINARY:    $program
-- RUNBINARYSER: $program
Build type: Release
-- C compiler: /usr/bin/cc
-- C compiler flags:  -std=gnu99  -O2
-- Fortran compiler: /usr/bin/f95
-- Fortran compiler flags:  -fno-aggressive-loop-optimizations -cpp -fdefault-integer-8 -fmax-stack-var-size=1048576 -O2
-- Definitions: _MOLCAS_;_I8_;_LINUX_
-- Debug definitions:
CMake Warning at Tools/pymolcas/CMakeLists.txt:37 (message):
  Some python modules are not available: pyparsing

-- pymolcas: disabled
CMake Error at CMakeLists.txt:2936 (message):
  Failed to configure the pymolcas driver.

-- Configuring incomplete, errors occurred!
See also "/home/andy/build/CMakeFiles/CMakeOutput.log".

However, pyparsing is installed. If I run dpkg -L python-pyparsing I get:

/.
/usr
/usr/lib
/usr/lib/python2.7
/usr/lib/python2.7/dist-packages
/usr/lib/python2.7/dist-packages/pyparsing-2.4.6.egg-info
/usr/lib/python2.7/dist-packages/pyparsing-2.4.6.egg-info/PKG-INFO
/usr/lib/python2.7/dist-packages/pyparsing-2.4.6.egg-info/dependency_links.txt
/usr/lib/python2.7/dist-packages/pyparsing-2.4.6.egg-info/top_level.txt
/usr/lib/python2.7/dist-packages/pyparsing.py
/usr/share
/usr/share/doc
/usr/share/doc/python-pyparsing
/usr/share/doc/python-pyparsing/changelog.Debian.gz
/usr/share/doc/python-pyparsing/copyright

This relates to python2.7 when the version being picked up by OpenMolcas is python3.8.5, is this the issue? Can anybody advise on how to fix it?

Thanks in advance

Last edited by Ada (2021-03-19 13:51:49)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: [SOLVED] OpenMolcas installation issue - pyparsing

Install pyparsing for python3 (python3-pyparsing, probably), or force cmake to use python2 (cmake -D PYTHON_EXECUTABLE=python2, on a clean build directory)

Ada

Member

Registered: 2021-03-19

Posts: 2

Re: [SOLVED] OpenMolcas installation issue - pyparsing

That worked, thanks!