miniland1333 / ion-ion_scripts

Ion-Ion scripts

1. Generate ion pairs using a1-make_ion_pairs.sh ion-ion [ion-ion ...]
2. Upload ions to TSCC
3. Use submit_many_charges.sh ion-ion [ion-ion ...] to submit your charge transfer check jobs to TSCC
4. Use submit_many_testset.sh ion-ion [ion-ion ...] to submit your testset jobs to TSCC
5. Use submit_many.sh ion-ion [ion-ion ...] to submit your reference energy jobs to TSCC
6. Download ions from TSCC
7. Collect charges using a2-collect-charges.sh ion-ion [ion-ion ...]
8. Generate training and test sets from data using a3-collect_ts.sh ion-ion [ion-ion ...]. This will also generate a plot of the interaction energies.
9. Ensure that the basis sets you are using are implemented in ../gaussian_basis_sets/ and optionally with their accompanied pseudopotential.
10. Calculate the c6 values using a4-calculate_c6.sh ion-ion [ion-ion ...]. Note that these are in bohr^6 * hartree
11. Generate and perform fits using a5-do_fitting.sh ion-ion [ion-ion ...]. This will perform MB, MB_overTTM, and TTM fits.
12. Implement your best_fit TTM and overTTM into MBX using a6-do_implementation. Manual instructions are located in testMBX/README. In addition to comparing the script's output, you should also verify that all the files within MBX are as expected.
13. Implement tests for your potential using a7-make-tests.sh.
14. Commit your changes to a temp branch and push to Github.
15. Verify that your tests are passing on Github Actions