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austin-mroz
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SMORES
Calculation of electric-field-based steric (Sterimol) parameters.
MIT License
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Austin/fix cube fit
#47
austin-mroz
closed
1 year ago
0
Austin/fix radii fit
#46
austin-mroz
closed
1 year ago
0
Update call to psi4 cube file call
#45
austin-mroz
closed
1 year ago
0
Lukas/add cube file reader
#44
austin-mroz
closed
1 year ago
0
Fix link
#43
lukasturcani
closed
1 year ago
0
Ignore build
#42
lukasturcani
closed
1 year ago
0
Add docs
#41
lukasturcani
closed
1 year ago
0
Update docs
#40
lukasturcani
closed
1 year ago
0
Update `get_steric_parameters()`
#39
lukasturcani
closed
1 year ago
0
Add steric parameter plotter
#38
lukasturcani
closed
1 year ago
0
Use `geom.xyz`
#37
lukasturcani
closed
1 year ago
0
psi4 should save geom.xzy again
#36
lukasturcani
closed
1 year ago
0
Scale X
#35
lukasturcani
closed
1 year ago
0
Add option to exclude indices from smores
#34
lukasturcani
closed
1 year ago
0
Keep track of fragments
#33
lukasturcani
closed
1 year ago
0
Austin/fix psi4 calcs
#32
austin-mroz
closed
1 year ago
0
Sterimol value discrepancy
#31
austin-mroz
opened
1 year ago
0
Do not overwrite `smores_params`
#30
lukasturcani
closed
1 year ago
0
Refactor
#29
lukasturcani
closed
1 year ago
0
Update readthedocs colorscheme
#28
austin-mroz
closed
1 year ago
0
Update files necessary for readthedocs
#27
austin-mroz
closed
1 year ago
0
Update docker image ownership
#26
austin-mroz
closed
1 year ago
0
Update testing image workflow to use Austin's packages
#25
lukasturcani
closed
1 year ago
1
Add docs to readthedocs
#24
lukasturcani
closed
1 year ago
1
Add GitHub workflows
#23
lukasturcani
closed
1 year ago
0
Add doctests
#22
lukasturcani
opened
1 year ago
0
Clean up
#21
lukasturcani
closed
1 year ago
0
Update README
#20
lukasturcani
opened
1 year ago
0
Plan for SMORES v1.0.0
#19
lukasturcani
opened
1 year ago
3
Big update
#18
lukasturcani
closed
1 year ago
0
Austin/integrate xtb opt
#17
austin-mroz
closed
1 year ago
0
duplicate full catalysts
#16
austin-mroz
opened
1 year ago
0
Austin/mk all catalysts
#15
austin-mroz
closed
1 year ago
0
Create catalytic validation systems
#14
austin-mroz
closed
1 year ago
0
Add an option to optimize systems with xtb
#13
austin-mroz
closed
1 year ago
2
Update validation systems with catalysts
#12
austin-mroz
closed
1 year ago
0
Update validation-system generation script
#11
austin-mroz
closed
2 years ago
0
validate refactored `molecule.py`
#10
austin-mroz
closed
2 years ago
0
Validate common carbon substituents
#9
austin-mroz
closed
2 years ago
0
smores validation
#8
austin-mroz
opened
2 years ago
0
Update package dependencies and supporting info
#7
austin-mroz
closed
2 years ago
0
Generated SMORES package
#6
austin-mroz
closed
2 years ago
0
Added .gitignore file
#5
austin-mroz
closed
2 years ago
0
Implement class to generate esp cube via psi4 (#3)
#4
austin-mroz
closed
2 years ago
0
Implement class to generate esp cube via psi4
#3
austin-mroz
closed
2 years ago
0
Add cube file writer
#2
austin-mroz
closed
2 years ago
0
Refactor volume calculator
#1
lukasturcani
closed
2 years ago
0