Molcas Forum

roma28

Member

Registered: 2021-08-15

Posts: 6

[SOLVED] Pyparsing module

I'm trying to compile OpenMolcas on our HPC cluster.

We have several installations of Python, so I use python3 where pyparsing is installed.

I run

cmake -D LINALG=MKL MPI=ON PYTHON_EXECUTABLE=/opt/shared/anaconda/anaconda3/bin/python ../OpenMolcas-master

and get

Configuring compilers:
Detecting Molcas version info:
-- OPENMOLCAS_VERSION: o29ec2af363375f ?
Detecting system info:
-- OS: Linux-x86_64
-- ADDRMODE: 64
-- PLATFORM: LINUX64
Configuring HDF5 support:
-- Could NOT find HDF5 (missing: HDF5_LIBRARIES HDF5_INCLUDE_DIRS C) (found version "")
-- HDF5 not found, it will be deactivated
Configuring linear algebra libraries:
-- Using Intel Math Kernel Library (MKL)
-- MKLROOT = /opt/intel/composer_xe_2015.2.164/mkl
-- MKL_INCLUDE_PATH = /opt/intel/composer_xe_2015.2.164/mkl/include
-- MKL_LIBRARY_PATH = /opt/intel/composer_xe_2015.2.164/mkl/lib/intel64
-- LINALG_LIBRARIES: /opt/intel/composer_xe_2015.2.164/mkl/lib/intel64/libmkl_intel_ilp64.so;/opt/intel/composer_xe_2015.2.164/mkl/lib/intel64/libmkl_core.so;/opt/intel/composer_xe_2015.2.164/mkl/lib/intel64/libmkl_sequential.so
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: /opt/shared/anaconda/anaconda3/bin/cc
-- C compiler flags:  -std=gnu99  -O2
-- Fortran compiler: /opt/intel/composer_xe_2015.2.164/bin/intel64/ifort
-- Fortran compiler flags:   -fpp -i8 -r8 -heap-arrays  -O2 -fno-alias -traceback
-- 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:3021 (message):
  Failed to configure the pymolcas driver.


-- Configuring incomplete, errors occurred!

even taking into account that if I try to import those modules using this python3 executable it works fine.

Could you please help me figure out how to configure it correctly?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: [SOLVED] Pyparsing module

You need to add -D for each option:

cmake -D LINALG=MKL -D MPI=ON -D PYTHON_EXECUTABLE=/opt/shared/anaconda/anaconda3/bin/python ../OpenMolcas-master

roma28

Member

Registered: 2021-08-15

Posts: 6

Re: [SOLVED] Pyparsing module

Thank you!

Now it works.