OpenChemistry/chemicaljson issues and pull requests

#23 - Add Google Collab script to visualize ethane example

Pull Request - State: open - Opened by hexcreator over 1 year ago

#22 - Support orbital sets with energies

Issue - State: open - Opened by ghutchis over 1 year ago - 2 comments

#21 - Add additional input parameter information

Pull Request - State: closed - Opened by amandadumi over 2 years ago - 4 comments

#20 - Pydantic-based schema: consistent use of camelCase

Pull Request - State: closed - Opened by berquist over 2 years ago - 1 comment

#19 - Clarify relative energies for 3dSets

Issue - State: open - Opened by ghutchis over 2 years ago - 3 comments

#18 - Clarify orbital properties for open-shell systems

Issue - State: open - Opened by ghutchis over 2 years ago - 1 comment

#17 - fix invalid JSON in water_psi4_oc.cjson

Pull Request - State: closed - Opened by berquist over 2 years ago - 1 comment

#16 - Add Pydantic schema model for documentation and feedback

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

#15 - Specification not in sync with avogadrolibs implementation

Issue - State: open - Opened by awvwgk over 2 years ago - 16 comments

#14 - Consider writing a json schema file

Issue - State: closed - Opened by ericoporto over 4 years ago - 4 comments

#13 - Update the caffeine example

Pull Request - State: closed - Opened by cryos almost 6 years ago

#12 - Updated the specification to reflect changes in 1

Pull Request - State: closed - Opened by cryos almost 6 years ago

#11 - Unit cell => Translation Axes

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

#10 - Fix a typo electroncs -> electrons

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

#9 - Atomic gradients?

Issue - State: open - Opened by ghutchis almost 7 years ago - 2 comments

#8 - Fixed typos

Pull Request - State: closed - Opened by langner almost 7 years ago

#7 - Update chemicaljson.md

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

#6 - Connections reflexive?

Issue - State: closed - Opened by mcocdawc over 7 years ago - 6 comments

#5 - Example with multiple coordinate sets / animations?

Issue - State: open - Opened by ghutchis about 8 years ago - 6 comments
Labels: enhancement

#4 - Initial version of the Chemical JSON spec

Pull Request - State: closed - Opened by cryos about 8 years ago - 3 comments

#3 - GSOC2016: Examples of cjson files generated by cclib

Pull Request - State: closed - Opened by Schamnad over 8 years ago - 2 comments

#2 - An example of caffeine molecule with vibrational data

Pull Request - State: closed - Opened by cryos almost 9 years ago - 3 comments

#1 - Addition of benzeneselenol g09 output cjson

Pull Request - State: closed - Opened by Schamnad almost 9 years ago - 8 comments

Ecosyste.ms: Issues

GitHub / OpenChemistry/chemicaljson issues and pull requests