seamm_thermochemistry

• seamm_thermochemistry package
  • Submodules
  • seamm_thermochemistry.db module
    • ThermoDB
      • ThermoDB.add_atom_energy()
      • ThermoDB.add_element()
      • ThermoDB.batch()
      • ThermoDB.close()
      • ThermoDB.coverage()
      • ThermoDB.dfH0()
      • ThermoDB.doi()
      • ThermoDB.dump_atom_energies_csv()
      • ThermoDB.dump_elements_csv()
      • ThermoDB.elements()
      • ThermoDB.get_atom_energy()
      • ThermoDB.get_atom_energy_row()
      • ThermoDB.get_element()
      • ThermoDB.get_reference_energies()
      • ThermoDB.list_methods()
      • ThermoDB.missing()
      • ThermoDB.s298_gas()
      • ThermoDB.s298_std_state()
      • ThermoDB.schema_version()
      • ThermoDB.set_doi()
      • ThermoDB.set_s298_std_state()
  • seamm_thermochemistry.derive module
    • derive_dfH0_0K()
  • seamm_thermochemistry.formation module
    • MissingReferenceData
    • atomization_energy()
    • formation_energy()
    • formation_enthalpy()
    • formation_gibbs_energy()
  • seamm_thermochemistry.import_orca_cli module
    • Usage
    • main()
    • report()
  • seamm_thermochemistry.importers module
    • import_orca_atom_results()
    • import_reference_xlsx()
    • import_vasp_workbook()
    • import_wide_method_csv()
  • seamm_thermochemistry.installer module
    • Installer
      • Installer.check()
      • Installer.database_filename
      • Installer.install()
      • Installer.uninstall()
      • Installer.update()
      • Installer.zenodo_concept_id
  • seamm_thermochemistry.report module
    • format_report()
  • Module contents
    • MissingReferenceData
    • ThermoDB
      • ThermoDB.add_atom_energy()
      • ThermoDB.add_element()
      • ThermoDB.batch()
      • ThermoDB.close()
      • ThermoDB.coverage()
      • ThermoDB.dfH0()
      • ThermoDB.doi()
      • ThermoDB.dump_atom_energies_csv()
      • ThermoDB.dump_elements_csv()
      • ThermoDB.elements()
      • ThermoDB.get_atom_energy()
      • ThermoDB.get_atom_energy_row()
      • ThermoDB.get_element()
      • ThermoDB.get_reference_energies()
      • ThermoDB.list_methods()
      • ThermoDB.missing()
      • ThermoDB.s298_gas()
      • ThermoDB.s298_std_state()
      • ThermoDB.schema_version()
      • ThermoDB.set_doi()
      • ThermoDB.set_s298_std_state()
    • atomization_energy()
    • derive_dfH0_0K()
    • format_report()
    • formation_energy()
    • formation_enthalpy()
    • formation_gibbs_energy()