austin-mroz/SMORES issues and pull requests

#47 - Austin/fix cube fit

Pull Request - State: closed - Opened by austin-mroz about 2 years ago

#46 - Austin/fix radii fit

Pull Request - State: closed - Opened by austin-mroz about 2 years ago

#45 - Update call to psi4 cube file call

Pull Request - State: closed - Opened by austin-mroz about 2 years ago

#44 - Lukas/add cube file reader

Pull Request - State: closed - Opened by austin-mroz about 2 years ago

#43 - Fix link

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#42 - Ignore build

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#41 - Add docs

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#40 - Update docs

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#39 - Update `get_steric_parameters()`

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#38 - Add steric parameter plotter

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#37 - Use `geom.xyz`

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#36 - psi4 should save geom.xzy again

Issue - State: closed - Opened by lukasturcani about 2 years ago

#35 - Scale X

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#34 - Add option to exclude indices from smores

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#33 - Keep track of fragments

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#32 - Austin/fix psi4 calcs

Pull Request - State: closed - Opened by austin-mroz about 2 years ago

#31 - Sterimol value discrepancy

Issue - State: open - Opened by austin-mroz about 2 years ago

#30 - Do not overwrite `smores_params`

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#29 - Refactor

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#28 - Update readthedocs colorscheme

Pull Request - State: closed - Opened by austin-mroz about 2 years ago

#27 - Update files necessary for readthedocs

Pull Request - State: closed - Opened by austin-mroz about 2 years ago

#26 - Update docker image ownership

Pull Request - State: closed - Opened by austin-mroz about 2 years ago

#25 - Update testing image workflow to use Austin's packages

Issue - State: closed - Opened by lukasturcani about 2 years ago - 1 comment

#24 - Add docs to readthedocs

Issue - State: closed - Opened by lukasturcani about 2 years ago - 1 comment

#23 - Add GitHub workflows

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#22 - Add doctests

Issue - State: open - Opened by lukasturcani about 2 years ago

#21 - Clean up

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#20 - Update README

Issue - State: open - Opened by lukasturcani about 2 years ago

#19 - Plan for SMORES v1.0.0

Issue - State: open - Opened by lukasturcani about 2 years ago - 3 comments

#18 - Big update

Pull Request - State: closed - Opened by lukasturcani about 2 years ago

#17 - Austin/integrate xtb opt

Pull Request - State: closed - Opened by austin-mroz over 2 years ago

#16 - duplicate full catalysts

Issue - State: open - Opened by austin-mroz over 2 years ago

#15 - Austin/mk all catalysts

Pull Request - State: closed - Opened by austin-mroz over 2 years ago

#14 - Create catalytic validation systems

Pull Request - State: closed - Opened by austin-mroz over 2 years ago

#13 - Add an option to optimize systems with xtb

Issue - State: closed - Opened by austin-mroz over 2 years ago - 2 comments

#12 - Update validation systems with catalysts

Pull Request - State: closed - Opened by austin-mroz over 2 years ago

#11 - Update validation-system generation script

Pull Request - State: closed - Opened by austin-mroz over 2 years ago

#10 - validate refactored `molecule.py`

Pull Request - State: closed - Opened by austin-mroz over 2 years ago

#9 - Validate common carbon substituents

Pull Request - State: closed - Opened by austin-mroz over 2 years ago

#8 - smores validation

Issue - State: open - Opened by austin-mroz over 2 years ago

#7 - Update package dependencies and supporting info

Pull Request - State: closed - Opened by austin-mroz over 2 years ago

#6 - Generated SMORES package

Pull Request - State: closed - Opened by austin-mroz over 2 years ago

#5 - Added .gitignore file

Pull Request - State: closed - Opened by austin-mroz over 2 years ago

#4 - Implement class to generate esp cube via psi4 (#3)

Pull Request - State: closed - Opened by austin-mroz over 2 years ago

#3 - Implement class to generate esp cube via psi4

Pull Request - State: closed - Opened by austin-mroz over 2 years ago

#2 - Add cube file writer

Pull Request - State: closed - Opened by austin-mroz over 2 years ago

#1 - Refactor volume calculator

Pull Request - State: closed - Opened by lukasturcani over 2 years ago

GitHub / austin-mroz/SMORES issues and pull requests