• cloned this repository
• Downloaded and extracted orca binaries ~ 40G
• Downloaded xtb (>v6.6.1), renamed folder to xtb
• Downloaded crenso,crest_combi,censo and crest
• Place xtb folder, crenso and crest binaries and crenso, crest_combi scripts in dependencies folder

• build container after the requirements are met with following command: sudo docker build -t crenso_docker . :

2 different modes are possible:

1. Mount a directory containing coord file, allows to persist calculations over container lifetime, calculations are done in mounted directory, so maybe keep a copy of your original coord file:

   sudo docker run -it -v <orca_files>:/dependencies/orca -v ./:/crenso/wd --shm-size=3G --ulimit stack=-1 crenso_docker

2. Mount only the coord file, results are not persisted over container lifetime:

   sudo docker run -it -v <orca_files>:/dependencies/orca -v ./coord:/crenso/coord --shm-size=3G --ulimit stack=-1 crenso_docker

• without turbomole conversion in l0 mode does not work, to use openbabel instead use crenso fork from https://github.com/Chlorinetrifluoride/CRENSO
• coord files can be obtained by using openbabel to convert sdf to turbomole format:
  • obabel -i sdf <sdffile> -o tmol -O coord
• xtb below version 6.6.1 throws a segfault
• shared memory size in docker too low