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joshkamm/issue73#85

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joshkamm wants to merge 9 commits intomainZimmermanGroup/py-conformational-sampling:mainfrom joshkamm/issue73ZimmermanGroup/py-conformational-sampling:joshkamm/issue73Copy head branch name to clipboard

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Commits on Jun 19, 2024

• #73 uncomment ts search following de_gsm

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Commits on Jul 18, 2024

• #73 wip aggregating all transition states into single xyz file

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Commits on Jul 19, 2024

• #73 aggregate all transition states into a single xyz file

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Commits on Aug 8, 2024

• Merge branch 'main' into joshkamm/issue73

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Commits on Aug 10, 2024

• fix issue with opt_i.xyz files

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Commits on Aug 13, 2024

• #73 move aggregate_transition_states to own function

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Commits on Aug 14, 2024

• #73 sort transition_states.xyz by energy

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Commits on Aug 22, 2024

• #73 add pixi tasks for running examples

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• #73 update example output

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