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Remove Run command in favour of allowing additional flags in config menu
plugin
#55
by matterhorn103
was closed Dec 11, 2024
Run crest command
CREST
enhancement
New feature or request
plugin
#52
by matterhorn103
was closed Dec 11, 2024
Add tautomerization to plugin
CREST
enhancement
New feature or request
plugin
#49
by matterhorn103
was closed Dec 11, 2024
Move CREST settings to the main settings menu
enhancement
New feature or request
#42
by matterhorn103
was closed Dec 4, 2024
easyxtb should use config values for solvation, method, level by default
#37
by matterhorn103
was closed Dec 4, 2024
Consider making charge and multiplicity a property of a geometry
#36
by matterhorn103
was closed Nov 24, 2024
Parse partial charges
enhancement
New feature or request
#33
by matterhorn103
was closed Dec 12, 2024
Restructure non-Avogadro specific code into a package that can be published on PyPI
#21
by matterhorn103
was closed Oct 18, 2024
Don't install crest to xtb's folder, create a separate
bin
directory
#19
by matterhorn103
was closed Oct 18, 2024
5 tasks
Add an "About avo-xtb" window
enhancement
New feature or request
#17
by matterhorn103
was closed Oct 21, 2024
Add explicit solvent shell generation [CREST]
enhancement
New feature or request
#16
by matterhorn103
was closed Dec 4, 2024
Add protonation screening
enhancement
New feature or request
#15
by matterhorn103
was closed Oct 22, 2024
Add button to open crest docs
enhancement
New feature or request
#11
by matterhorn103
was closed Oct 18, 2024
Windows 10, Potential problem w/ erasing the "avo_xtb/last" directory prior to computation
#8
by Ineluki80
was closed Feb 27, 2024
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