Commit 8a4ecd52 authored by nsoler's avatar nsoler
Browse files

make it fetch default cc_config.json sfrom setup

parent dfd10d13
Pipeline #2176 failed with stages
in 3 minutes and 25 seconds
......@@ -2,6 +2,8 @@ import numpy as np
import os, shutil, sys
from chemicalchecker import ChemicalChecker
os.environ['CC_CONFIG'] = "/opt/chemical_checker/setup/users/cc_config_nico.json"
# NS filter the A spaces sign0 to keep only molecules present in the B spaces and after (bioactive molecules)
cc_repo="/aloy/web_checker/package_cc/2020_01/"
cc= ChemicalChecker(cc_repo)
......
......@@ -94,6 +94,7 @@ fi
if [ "$SINGULARITY_SHELL" = true ]
then
printf -- 'Starting Singularity Shell... (Press CTRL+D to exit)\n';
echo "Command: SINGULARITYENV_PYTHONPATH=$PATH_CCREPO SINGULARITYENV_CC_CONFIG=$PATH_CCCONFIG singularity shell --cleanenv $LOCAL_IMAGE;"
SINGULARITYENV_PYTHONPATH=$PATH_CCREPO SINGULARITYENV_CC_CONFIG=$PATH_CCCONFIG singularity shell --cleanenv $LOCAL_IMAGE;
else
printf -- 'Starting Jupyter Notebook... (Press CTRL+C to terminate)\n';
......
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