Testing issue: biobb package Gromacs version should be 5.1.2 or newer 0 detected
Summary
Summary | Biobb package unable to find Gromacs on Ebrains-24.04 jupyter-lab kernel |
Package info | ebrains-24-04 |
System | |
Related |
Steps to reproduce the issue
# Steps: copy paste in jupyter-kernel
%%writefile -a gmxgenerror.py
import nglview
import ipywidgets
import sys
from biobb_io.api.pdb import pdb
from biobb_gromacs import gromacs
from biobb_gromacs.gromacs.pdb2gmx import pdb2gmx
from biobb_model.model.fix_side_chain import fix_side_chain
pdbCode = "1AKI"
fixed_pdb = pdbCode + '_fixed.pdb'
output_pdb2gmx_gro = pdbCode+'_pdb2gmx.gro'
output_pdb2gmx_top_zip = pdbCode+'_pdb2gmx_top.zip'
downloaded_pdb = pdbCode+'.pdb'
prop = {
'pdb_code': pdbCode
}
#Create and launch bb
pdb(output_pdb_path=downloaded_pdb,
properties=prop)
fix_side_chain(input_pdb_path=downloaded_pdb,
output_pdb_path=fixed_pdb)
pdb2gmx(
input_pdb_path=fixed_pdb,
output_gro_path=output_pdb2gmx_gro,
output_top_zip_path=output_pdb2gmx_top_zip
)
!python gmxgenerror.py
Error message
The test error message (first 1000 lines) from install-time-test-log.txt is the following:
Error message
pdb2gmx(
File "/srv/main-spack-instance-2402/spack/var/spack/environments/ebrains-24-04/.spack-env/view/lib/python3.8/site-packages/biobb_gromacs/gromacs/pdb2gmx.py", line 170, in pdb2gmx
return Pdb2gmx(input_pdb_path=input_pdb_path, output_gro_path=output_gro_path,
File "/srv/main-spack-instance-2402/spack/var/spack/environments/ebrains-24-04/.spack-env/view/lib/python3.8/site-packages/biobb_common/tools/file_utils.py", line 322, in wrapper_log
value = func(*args, **kwargs)
File "/srv/main-spack-instance-2402/spack/var/spack/environments/ebrains-24-04/.spack-env/view/lib/python3.8/site-packages/biobb_gromacs/gromacs/pdb2gmx.py", line 140, in launch
raise GromacsVersionError("Gromacs version should be 5.1.2 or newer %d detected" % self.gmx_version)
biobb_gromacs.gromacs.common.GromacsVersionError: Gromacs version should be 5.1.2 or newer 0 detected
test-error
/labelEdited by krishna kant singh