The PubChemQC PM6 scripts

License and Copyright

Copyright © 2019,2020 Nakata Maho, RIKEN

The PubChemQC PM6 datasets are licensed under a Creative Commons Attribution 4.0 International License.

Notice: These scripts are just for reference and heavily depends on our compuater environment, and settings. Users may want to rewrite by referencing following scripts.

• pubchemqc_pm6.1.0.3.2.tar.xz

pm6/pubchem/checkresults.sh    ...checks results at work directory
pm6/pubchem/template.sh        ...Do the calculation for one molecule
pm6/pubchem/template2.sh       ...It manages one chunk of CIDs.
pm6/pubchem/scffailedlist.sh   ...show failed molecules for each chunks.
pm6/pubchem/process_sdf.sh     ...calls process_sdf.py for each Compund_XXXXX.sdf.tar.gz
pm6/pubchem/process_sdf.py     ...reads one sdf and output CID, INCHI, SMILES, MW etc.
pm6/pubchem/resubmit.sh        ...resubmit job to super computer 
pm6/pubchem/count.sh           ...Show current total CPU usage at supercompter
pm6/pubchem/status.sh          ...plot daily status 
pm6/pubchem/auto_pubchem.sh    ...submit script for RIKEN supercomputers 

pm6/pubchemqcpm6_settings.sh   ...environment settings

installation scripts (original packages are not included)
pm6/setup/go.sh
pm6/setup/install_coreutils.sh
pm6/setup/install_gamess.sh
pm6/setup/install_gamess_intel.sh
pm6/setup/install_gaussian.sh
pm6/setup/install_openbabel.sh
pm6/setup/install_openblas.sh
pm6/setup/install_parallel.sh
pm6/setup/install_smash_gnu.sh
pm6/setup/install_swig.sh
pm6/setup/install_xz.sh
pm6/setup/install_tar.sh
pm6/setup/install_numdiff.sh