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Issues list

QM/MM
#10 by RagnarB83 was closed Sep 10, 2021 Proper OpenMM integration
Finish and test SAFIRES
#64 by RagnarB83 was closed Oct 28, 2021
MD-analyze-trajectory tools enhancement New feature or request needs-work Code needs improvement and testing
#89 by RagnarB83 was closed Feb 11, 2024
CP2K support enhancement New feature or request
#125 by RagnarB83 was closed Feb 15, 2022
Frequencies overhaul enhancement New feature or request
#151 by RagnarB83 was closed Feb 11, 2024
3 tasks done
PNO extrapolation
#154 by RagnarB83 was closed Dec 20, 2021
Restart feature in CC_CBS_Theory
#228 by RagnarB83 was closed Apr 2, 2022
Reaction class
#284 by RagnarB83 was closed Mar 13, 2022
Documentation improve documentation Improvements or additions to documentation
#292 by RagnarB83 was closed Apr 2, 2022
6 tasks done
Add error message for when ORCA crashes
#294 by RagnarB83 was closed Apr 1, 2022
Documentation: jobtypes
#302 by RagnarB83 was closed May 6, 2023
4 tasks
NEB:
#334 by RagnarB83 was closed Aug 14, 2022
IDPP-TS todo
#339 by RagnarB83 was closed Sep 4, 2022
Hessian assembly for large systems
#341 by RagnarB83 was closed Sep 6, 2022
Reaction_Highlevel_Analysis and Reaction_FCI_Analysis
#345 by RagnarB83 was closed Nov 8, 2022
QUICK interface
#346 by RagnarB83 was closed Nov 19, 2022
geometric update
#347 by RagnarB83 was closed Feb 11, 2024
OpenMM 8.0
#358 by RagnarB83 was closed Jan 22, 2024
DMRG-pyscf interface
#359 by RagnarB83 was closed Feb 11, 2024
OpenMM_Modeller + first MD tools
#363 by RagnarB83 was closed May 6, 2023
Knarr interface (NEB functionality) needs-work Code needs improvement and testing
#68 by RagnarB83 was closed May 26, 2023
1
Long project: MD enhancement New feature or request
#70 by RagnarB83 was closed Feb 15, 2022
1
ORCA as External Optimizer
#108 by RagnarB83 was closed Oct 23, 2021
1
Remove constraints from OpenMMTheory involving QM atoms
#110 by RagnarB83 was closed Oct 24, 2021
1
OpenMM: Gromacsfile bug Something isn't working
#133 by RagnarB83 was closed Oct 29, 2021
1
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