Molcas Forum

iowk

Member

Registered: 2021-03-23

Posts: 2

[SOLVED] Unable to install pymolcas

Dear Molcas Team:

I am having some problem installing OpenMolcas on ubuntu 20.04, the pymolcas command cannot be executed after the installation process.

The messages of "cmake ../OpenMolcas" are as follows:

- The Fortran compiler identification is GNU 9.3.0
-- The C compiler identification is GNU 9.3.0
-- Check for working Fortran compiler: /usr/bin/f95
-- Check for working Fortran compiler: /usr/bin/f95  -- works
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Checking whether /usr/bin/f95 supports Fortran 90
-- Checking whether /usr/bin/f95 supports Fortran 90 -- yes
-- Check for working C compiler: /usr/bin/cc
-- Check for working C compiler: /usr/bin/cc -- works
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Detecting C compile features
-- Detecting C compile features - done
-- Found PythonInterp: /home/iowk/anaconda3/bin/python3 (found suitable version "3.7.6", minimum required is "3.0") 
Configuring compilers:
Detecting Molcas version info:
-- OPENMOLCAS_VERSION: v21.02-635-ge5811bb32
Detecting system info:
-- OS: Linux-x86_64
-- ADDRMODE: 64
-- PLATFORM: LINUX64
Configuring HDF5 support:
-- HDF5: Using hdf5 compiler wrapper to determine C configuration
-- Found HDF5: /home/iowk/anaconda3/lib/libhdf5.so;/usr/lib/x86_64-linux-gnu/librt.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/home/iowk/anaconda3/lib/libz.so;/usr/lib/x86_64-linux-gnu/libdl.so;/usr/lib/x86_64-linux-gnu/libm.so (found version "1.10.4") found components: C 
-- HDF5_INCLUDE_DIRS: /home/iowk/anaconda3/include
-- HDF5_C_LIBRARIES: /home/iowk/anaconda3/lib/libhdf5.so;/usr/lib/x86_64-linux-gnu/librt.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/home/iowk/anaconda3/lib/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: 
-- pymolcas: added to targets
Definitions: -D_MOLCAS_;-D_I8_;-D_LINUX_
Configuring documentation
-- Sphinx compiler: /home/iowk/anaconda3/bin/sphinx-build
-- LaTeX compiler: no latexmk available, pdf documentation disabled
Install directory: /opt/OpenMolcas
-- Configuring done
-- Generating done
-- Build files have been written to: /home/iowk/build

And the last lines after running "make" is:

[100%] Linking C executable ../../bin/parnell.exe
[100%] Built target parnell.exe
Scanning dependencies of target pymolcas_target
[100%] Generating ../../pymolcas
[100%] Built target pymolcas_target
Scanning dependencies of target fruit_molcas
[100%] Building Fortran object unit_tests/linalg_mod/bin/CMakeFiles/fruit_molcas.dir/fruit.f90.o
[100%] Linking Fortran static library ../../../lib/libfruit_molcas.a
[100%] Built target fruit_molcas
Scanning dependencies of target test_linalg
[100%] Building Fortran object unit_tests/linalg_mod/CMakeFiles/test_linalg.dir/test_linalg.F90.o
[100%] Linking Fortran executable ../bin/test_linalg
[100%] Built target test_linalg
Scanning dependencies of target test_fortran_strings
[100%] Building Fortran object unit_tests/fortran_strings/CMakeFiles/test_fortran_strings.dir/test_fortran_strings.F90.o
[100%] Linking Fortran executable ../bin/test_fortran_strings
[100%] Built target test_fortran_strings
Scanning dependencies of target test_sorting
[100%] Building Fortran object unit_tests/sorting/CMakeFiles/test_sorting.dir/test_sorting.F90.o
[100%] Linking Fortran executable ../bin/test_sorting
[100%] Built target test_sorting

There is not a message asking where to install pymolcas, and the pymolcas file is not shown in the build/sbin folder.
After running "pymolcas verify", I get "Command 'pymolcas' not found."
I would like to inquire how this problem could be fixed, thank you very much.

iowk

Last edited by iowk (2021-03-24 09:52:14)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: [SOLVED] Unable to install pymolcas

The pymolcas script should be directly in the build folder. You can run it by specifying the full path (e.g. ./pymolcas or /home/user/OpenMolcas/build/pymolcas), or you can copy it somewhere in your PATH so it will be found automatically (e.g. ~/bin).

iowk

Member

Registered: 2021-03-23

Posts: 2

Re: [SOLVED] Unable to install pymolcas

The pymolcas script should be directly in the build folder. You can run it by specifying the full path (e.g. ./pymolcas or /home/user/OpenMolcas/build/pymolcas), or you can copy it somewhere in your PATH so it will be found automatically (e.g. ~/bin).

Yes I find it in the build folder, thank you for your help.

iowk