issues
search
OpenChemistry
/
chemicaljson
Development of the Chemical JSON data representation
60
stars
15
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Add Google Collab script to visualize ethane example
#23
hexcreator
opened
11 months ago
0
Support orbital sets with energies
#22
ghutchis
opened
12 months ago
2
Add additional input parameter information
#21
amandadumi
closed
1 year ago
4
Pydantic-based schema: consistent use of camelCase
#20
berquist
closed
1 year ago
1
Clarify relative energies for 3dSets
#19
ghutchis
opened
1 year ago
3
Clarify orbital properties for open-shell systems
#18
ghutchis
opened
1 year ago
1
fix invalid JSON in water_psi4_oc.cjson
#17
berquist
closed
1 year ago
1
Add Pydantic schema model for documentation and feedback
#16
ghutchis
closed
1 year ago
2
Specification not in sync with avogadrolibs implementation
#15
awvwgk
opened
1 year ago
16
Consider writing a json schema file
#14
ericoporto
closed
1 year ago
4
Update the caffeine example
#13
cryos
closed
5 years ago
0
Updated the specification to reflect changes in 1
#12
cryos
closed
5 years ago
0
Unit cell => Translation Axes
#11
ghutchis
closed
3 years ago
2
Fix a typo electroncs -> electrons
#10
certik
closed
5 years ago
0
Atomic gradients?
#9
ghutchis
opened
6 years ago
2
Fixed typos
#8
langner
closed
5 years ago
0
Update chemicaljson.md
#7
mcocdawc
closed
6 years ago
1
Connections reflexive?
#6
mcocdawc
closed
6 years ago
6
Example with multiple coordinate sets / animations?
#5
ghutchis
opened
7 years ago
6
Initial version of the Chemical JSON spec
#4
cryos
closed
7 years ago
3
GSOC2016: Examples of cjson files generated by cclib
#3
Schamnad
closed
7 years ago
2
An example of caffeine molecule with vibrational data
#2
cryos
closed
7 years ago
3
Addition of benzeneselenol g09 output cjson
#1
Schamnad
closed
7 years ago
8