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orca reuses gbw file for numerical gradients CI #30: Commit c8005c0 pushed by fbischoff
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orca evaluator CI #29: Commit 7a03fa0 pushed by fbischoff
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orca evaluator CI #28: Commit 00da5a3 pushed by fbischoff
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orca evaluator CI #27: Commit 7e3e3a8 pushed by fbischoff
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orca evaluator CI #26: Commit 5de1866 pushed by fbischoff
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fix tests CI #25: Commit 7089066 pushed by fbischoff
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separating turbomole and hummr interfaces CI #24: Commit 892994f pushed by fbischoff
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minor changes CI #23: Commit 4e019c9 pushed by fbischoff
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fix kabsch alignment by removing mirror operation CI #22: Commit 08bd258 pushed by fbischoff
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fix kabsch alignment by removing mirror operation CI #21: Commit cc8fc4d pushed by fbischoff
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fixing tests CI #20: Commit 59495bf pushed by fbischoff
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streamlining scipy interface: etol, gtol, stepsize CI #19: Commit 953f9c2 pushed by fbischoff
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implementing scipy interface CI #18: Commit 3420c98 pushed by fbischoff
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optimizer works with zmatrix in rad, currently implemented: CG, simpl… CI #17: Commit 7390040 pushed by fbischoff
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first implementation of optimizers CI #16: Commit 2e2f83e pushed by fbischoff
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fix muller-brown potential CI #15: Commit 3f1dc5f pushed by fbischoff
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running and parsing turbomole CI #14: Commit 8b7bda9 pushed by fbischoff
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Merge pull request #2 from fbischoff/copilot/fix-ci-issues CI #13: Commit 4af856c pushed by fbischoff
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Merge remote-tracking branch 'origin/main' CI #12: Commit 6d8b2ce pushed by fbischoff
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Fix CI: Quote Python versions, update actions, and install Open Babel CI #11: Pull request #2 synchronize by Copilot AI
37s copilot/fix-ci-issues
copilot/fix-ci-issues
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Merge pull request #4 from fbischoff/copilot/set-up-copilot-instructions CI #10: Commit fc34fa1 pushed by fbischoff
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main
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Fix CI: Quote Python versions, update actions, and install Open Babel CI #9: Pull request #2 synchronize by Copilot AI
53s copilot/fix-ci-issues
copilot/fix-ci-issues
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Add Copilot instructions for repository context CI #7: Pull request #4 synchronize by Copilot AI
34s copilot/set-up-copilot-instructions
copilot/set-up-copilot-instructions
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Fix CI: Quote Python versions, update actions, and install Open Babel CI #6: Pull request #2 synchronize by Copilot AI
22s copilot/fix-ci-issues
copilot/fix-ci-issues
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Add Copilot instructions for repository context CI #4: Pull request #4 opened by Copilot AI
24s copilot/set-up-copilot-instructions
copilot/set-up-copilot-instructions
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