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9 Open 28 Closed
9 Open 28 Closed
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Issues list

Properly document easyxtb documentation Improvements or additions to documentation
#60 opened Dec 12, 2024 by matterhorn103
Optimizations should be checked for convergence
#59 opened Dec 11, 2024 by matterhorn103
Reaction path finding enhancement New feature or request xtb
#40 opened Nov 8, 2024 by matterhorn103
Add molecular dynamics back enhancement New feature or request xtb
#39 opened Nov 8, 2024 by matterhorn103
Add global setting for archiving calculation results? enhancement New feature or request
#30 opened Oct 21, 2024 by matterhorn103
AutoIR workflow for averaged IR spectra CREST enhancement New feature or request
#27 opened Oct 18, 2024 by matterhorn103
Support use of Turbomole geometry files
#26 opened Oct 17, 2024 by matterhorn103
Write automated tests
#23 opened Aug 30, 2024 by matterhorn103
Consider making use of xtb's --json flag
#13 opened Mar 4, 2024 by matterhorn103
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