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Mismatch between element atomic numbers and atomic mass dictionaries
bugSomething isn't workingSomething isn't workingStatus: Open.#60 In hbar-team/SPyCCI;Implement print level to manage output verbosity
enhancementNew feature or requestNew feature or requestStatus: Open.SPyCCI Version 1.0.0 release
PriorityFlag to mark very urgent tasksFlag to mark very urgent tasksStatus: Open.- Status: Open.#49 In hbar-team/SPyCCI;
- Status: Open.#48 In hbar-team/SPyCCI;
Update to the vibrational spectroscopy module
enhancementNew feature or requestNew feature or requestStatus: Open.#46 In hbar-team/SPyCCI;Conformer generation using the ETKDG-v3 algorithm
enhancementNew feature or requestNew feature or requestStatus: Open.Implement QCG in automatic pKa calculations
enhancementNew feature or requestNew feature or requestStatus: Open.Implement System generation from output files
enhancementNew feature or requestNew feature or requestStatus: Open.#9 In hbar-team/SPyCCI;