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orca-pi breaks expected environment behaviour
bugSomething isn't workingSomething isn't workingStatus: Open.#264 In faccts/opi;Handle negative timings
bugSomething isn't workingSomething isn't workingStatus: Open.#263 In faccts/opi;Libxc components are reject in the method block
bugSomething isn't workingSomething isn't workingStatus: Open.Add cleanup functions for files created by ORCA
enhancementNew feature or requestNew feature or requestStatus: Open.#258 In faccts/opi;Missing ALPB solvation model
enhancementNew feature or requestNew feature or requestgood first issueA good issue for first-time contributorsA good issue for first-time contributorsStatus: Open.#257 In faccts/opi;External xtb with
get_structureis missing charge and multiplicitygood first issueA good issue for first-time contributorsA good issue for first-time contributorsStatus: Open.Add a convergence check for NEB runs
enhancementNew feature or requestNew feature or requestgood first issueA good issue for first-time contributorsA good issue for first-time contributorsStatus: Open.#254 In faccts/opi;Add getter function for normal modes from frequency calculations
enhancementNew feature or requestNew feature or requestgood first issueA good issue for first-time contributorsA good issue for first-time contributorsStatus: Open.Additional Error for
output.error_messageenhancementNew feature or requestNew feature or requestStatus: Open.Simplify
BaseRunner.runmethodbreaking changeIntroduces a backward-incompatible modification.Introduces a backward-incompatible modification.enhancementNew feature or requestNew feature or requestStatus: Open.Add code coverage analysis
enhancementNew feature or requestNew feature or requestStatus: Open.#232 In faccts/opi;Simple integration of MolBar into OPI´s Structure Object
enhancementNew feature or requestNew feature or requestStatus: Open.