Skip to content
Navigation Menu
Sign in
Appearance settings
Platform
AI CODE CREATION
GitHub Copilot
Write better code with AI
GitHub Copilot app
Direct agents from issue to merge
MCP Registry
Integrate external tools
DEVELOPER WORKFLOWS
Actions
Automate any workflow
Codespaces
Instant dev environments
Issues
Plan and track work
Code Review
Manage code changes
Code Quality
Enforce quality at merge
APPLICATION SECURITY
GitHub Advanced Security
Find and fix vulnerabilities
Code security
Secure your code as you build
Secret protection
Stop leaks before they start
EXPLORE
Why GitHub
Documentation
Blog
Changelog
Marketplace
View all features
Solutions
BY COMPANY SIZE
Enterprises
Small and medium teams
Startups
Nonprofits
BY USE CASE
App Modernization
DevSecOps
DevOps
CI/CD
View all use cases
BY INDUSTRY
Healthcare
Financial services
Manufacturing
Government
View all industries
View all solutions
Resources
EXPLORE BY TOPIC
AI
Software Development
DevOps
Security
View all topics
EXPLORE BY TYPE
Customer stories
Events & webinars
Ebooks & reports
Business insights
GitHub Skills
SUPPORT & SERVICES
Documentation
Customer support
Community forum
Trust center
Partners
View all resources
Open Source
COMMUNITY
GitHub Sponsors
Fund open source developers
PROGRAMS
Security Lab
Maintainer Community
Accelerator
GitHub Stars
Archive Program
REPOSITORIES
Topics
Trending
Collections
Enterprise
ENTERPRISE SOLUTIONS
Enterprise platform
AI-powered developer platform
AVAILABLE ADD-ONS
GitHub Advanced Security
Enterprise-grade security features
Copilot for Business
Enterprise-grade AI features
Premium Support
Enterprise-grade 24/7 support
Pricing
Type
/
to search
Sign in
Sign up
Appearance settings
You signed in with another tab or window.
Reload
to refresh your session.
You signed out in another tab or window.
Reload
to refresh your session.
You switched accounts on another tab or window.
Reload
to refresh your session.
Dismiss alert
{{ message }}
Uh oh!
There was an error while loading.
Please reload this page
.
theochem
/
AtomDB
Public
Notifications
You must be signed in to change notification settings
Fork
23
Star
47
Code
Issues
23
Pull requests
7
Discussions
Actions
Projects
Security and quality
0
Insights
Additional navigation options
Code
Issues
Pull requests
Discussions
Actions
Projects
Security and quality
Insights
Feat/orca dataset
- #167
#167
Open
emerbitz
wants to merge 8 commits into
theochem:master
theochem/AtomDB:master
from
emerbitz:feat/orca_dataset
emerbitz/AtomDB:feat/orca_dataset
Copy head branch name to clipboard
Conversation
Commits
8
(8)
Checks
Files changed
Open
Feat/orca dataset
#167
emerbitz
wants to merge 8 commits into
theochem:master
theochem/AtomDB:master
from
emerbitz:feat/orca_dataset
emerbitz/AtomDB:feat/orca_dataset
Copy head branch name to clipboard
Commits
Commits on Apr 29, 2026
add functionality to compile a dataset using a molden-file from orca
emerbitz
committed
1d35f0c
View commit details
Copy full SHA for 1d35f0c
Browse repository at this point
add simple test for compiling orca dataset
emerbitz
committed
1480550
View commit details
Copy full SHA for 1480550
Browse repository at this point
add pytest mark 'slow' and deselect test marked with slow per default
emerbitz
committed
6b0730b
View commit details
Copy full SHA for 6b0730b
Browse repository at this point
fix comment
emerbitz
committed
f824bdd
View commit details
Copy full SHA for f824bdd
Browse repository at this point
Commits on Apr 30, 2026
remove comma
Show description for aa946c5
emerbitz
and
Copilot
authored
aa946c5
View commit details
Copy full SHA for aa946c5
Browse repository at this point
fix typo
Show description for aa696e8
emerbitz
and
Copilot
authored
aa696e8
View commit details
Copy full SHA for aa696e8
Browse repository at this point
fix another typo
Show description for 3f98af0
emerbitz
and
Copilot
authored
3f98af0
View commit details
Copy full SHA for 3f98af0
Browse repository at this point
Update error message for inconsistent data check
emerbitz
authored
0bedce7
View commit details
Copy full SHA for 0bedce7
Browse repository at this point
You can’t perform that action at this time.
