Ecosyste.ms: Issues

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GitHub / theochem/cgbasis issues and pull requests

#39 - Simplify loop structure for computing properties on grids

Issue - State: open - Opened by tovrstra about 6 years ago

#38 - Discard everything except evaluation of functions on grids.

Issue - State: open - Opened by tovrstra about 6 years ago

#37 - Rename to cgbasis

Issue - State: open - Opened by tovrstra about 6 years ago

#36 - Implement Laplacian of Electron Density

Issue - State: closed - Opened by FarnazH about 6 years ago - 1 comment

#35 - Access integral by shell, index

Issue - State: open - Opened by matt-chan about 6 years ago - 1 comment
Labels: wishlist

#35 - Access integral by shell, index

Issue - State: open - Opened by matt-chan about 6 years ago - 1 comment
Labels: wishlist

#34 - Add property access by index, not just by shell

Issue - State: open - Opened by matt-chan about 6 years ago
Labels: wishlist

#34 - Add property access by index, not just by shell

Issue - State: open - Opened by matt-chan about 6 years ago
Labels: wishlist

#33 - Only use C++ for interfacing with Libint

Issue - State: open - Opened by matt-chan about 6 years ago - 3 comments
Labels: wishlist

#32 - Rewrite Unit tests in C++

Issue - State: open - Opened by matt-chan about 6 years ago
Labels: wishlist

#31 - Split GBasis into 4 objects. *Breaks API*

Pull Request - State: closed - Opened by matt-chan over 6 years ago - 25 comments

#31 - Split GBasis into 4 objects. *Breaks API*

Pull Request - State: closed - Opened by matt-chan over 6 years ago - 25 comments

#30 - renamed shell_map to shell_center and nprims to shell_nprims

Pull Request - State: closed - Opened by matt-chan over 6 years ago - 1 comment

#29 - Fix conda installation in README

Pull Request - State: closed - Opened by kumrud over 6 years ago - 1 comment

#29 - Fix conda installation in README

Pull Request - State: closed - Opened by kumrud over 6 years ago - 1 comment

#28 - Split GOBasis into 4 objects?

Issue - State: closed - Opened by matt-chan over 6 years ago - 1 comment

#28 - Split GOBasis into 4 objects?

Issue - State: closed - Opened by matt-chan over 6 years ago - 1 comment

#27 - Delta ints

Pull Request - State: closed - Opened by matt-chan over 6 years ago

#27 - Delta ints

Pull Request - State: closed - Opened by matt-chan over 6 years ago

#26 - Delta ints

Pull Request - State: closed - Opened by matt-chan over 6 years ago - 2 comments

#26 - Delta ints

Pull Request - State: closed - Opened by matt-chan over 6 years ago - 2 comments

#25 - Building gbasis Fails

Issue - State: open - Opened by FarnazH over 6 years ago - 4 comments

#25 - Building gbasis Fails

Issue - State: open - Opened by FarnazH over 6 years ago - 4 comments

#24 - Travis packs the cache every time a release is made.

Issue - State: open - Opened by matt-chan over 6 years ago

#23 - Travis builds ignore MYPYVERSION?

Issue - State: closed - Opened by matt-chan over 6 years ago - 5 comments

#22 - Float issue when using compute_nuclear_attraction

Issue - State: closed - Opened by PeaWagon over 6 years ago - 2 comments

#22 - Float issue when using compute_nuclear_attraction

Issue - State: closed - Opened by PeaWagon over 6 years ago - 2 comments

#21 - added cxxflag fix

Pull Request - State: closed - Opened by matt-chan over 7 years ago - 1 comment

#20 - changed some headers to hpp

Pull Request - State: closed - Opened by matt-chan over 7 years ago - 4 comments

#20 - changed some headers to hpp

Pull Request - State: closed - Opened by matt-chan over 7 years ago - 4 comments

#19 - gcc 4.8 too old

Issue - State: closed - Opened by matt-chan over 7 years ago - 5 comments

#19 - gcc 4.8 too old

Issue - State: closed - Opened by matt-chan over 7 years ago - 5 comments

#18 - added py35/36

Pull Request - State: closed - Opened by matt-chan over 7 years ago - 1 comment

#18 - added py35/36

Pull Request - State: closed - Opened by matt-chan over 7 years ago - 1 comment

#17 - libint2 should be list as a dependence

Issue - State: closed - Opened by tczorro over 7 years ago - 2 comments

#17 - libint2 should be list as a dependence

Issue - State: closed - Opened by tczorro over 7 years ago - 2 comments

#16 - Deploy fails

Issue - State: closed - Opened by matt-chan over 7 years ago - 3 comments

#16 - Deploy fails

Issue - State: closed - Opened by matt-chan over 7 years ago - 3 comments

#15 - update travis.yml

Pull Request - State: closed - Opened by matt-chan over 7 years ago - 1 comment

#15 - update travis.yml

Pull Request - State: closed - Opened by matt-chan over 7 years ago - 1 comment

#14 - ./setup build error

Issue - State: closed - Opened by tczorro over 7 years ago - 3 comments

#14 - ./setup build error

Issue - State: closed - Opened by tczorro over 7 years ago - 3 comments

#13 - added download_template, simplified setup.py

Pull Request - State: closed - Opened by matt-chan over 7 years ago - 2 comments

#13 - added download_template, simplified setup.py

Pull Request - State: closed - Opened by matt-chan over 7 years ago - 2 comments

#12 - Enable coverage analysis on codecov.io & add badge

Pull Request - State: closed - Opened by FarnazH over 7 years ago - 4 comments

#12 - Enable coverage analysis on codecov.io & add badge

Pull Request - State: closed - Opened by FarnazH over 7 years ago - 4 comments

#11 - Data for tests can be simplified

Issue - State: open - Opened by tovrstra over 7 years ago

#10 - Switch to setuptools and pkg_resources

Issue - State: closed - Opened by tovrstra over 7 years ago - 1 comment

#10 - Switch to setuptools and pkg_resources

Issue - State: closed - Opened by tovrstra over 7 years ago - 1 comment

#9 - API improvement: different integral backends

Issue - State: closed - Opened by tovrstra over 7 years ago - 2 comments

#8 - Basic website

Issue - State: open - Opened by tovrstra over 7 years ago

#8 - Basic website

Issue - State: open - Opened by tovrstra over 7 years ago

#7 - check_delta should be replaced by derivcheck

Issue - State: open - Opened by tovrstra over 7 years ago

#6 - The unit tests use large data files, which is not really needed

Issue - State: open - Opened by tovrstra over 7 years ago - 1 comment

#4 - API improvement: easily compute integrals for one shell

Issue - State: open - Opened by tovrstra over 7 years ago

#4 - API improvement: easily compute integrals for one shell

Issue - State: open - Opened by tovrstra over 7 years ago

#2 - Change ordering of basis functions within shells

Issue - State: open - Opened by tovrstra over 7 years ago

#1 - API Changes

Issue - State: open - Opened by matt-chan over 7 years ago