Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Quantum Chemistry YAML #5

Open
3 tasks
sheepforce opened this issue Aug 27, 2019 · 0 comments
Open
3 tasks

Quantum Chemistry YAML #5

sheepforce opened this issue Aug 27, 2019 · 0 comments
Assignees
@sheepforce
Labels
enhancement New feature or request

Comments

@sheepforce
Copy link
Owner

We need wrappers to the major quantum chemistry and MM codes. A YAML based input format should enable carrying out the majority of calculations with high level of abstraction but still the possibility to access lower level settings of underlying programs.

  • Define a "calculation type" data structure
  • Define a YAML based input format
  • Define YAML based format to abstract capabilities of underlying programs
@sheepforce sheepforce changed the title # Quantum Chemistry YAML Quantum Chemistry YAML Aug 27, 2019
@sheepforce sheepforce self-assigned this Aug 27, 2019
@sheepforce sheepforce added the enhancement New feature or request label Aug 27, 2019
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@sheepforce sheepforce

Labels
enhancement New feature or request
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@sheepforce