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.

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

Add MDI Engine Functionality #52

Open
wants to merge 4 commits into
base: main
Choose a base branch
from

Conversation

taylor-a-barnes
Copy link

This is an in-progress PR to enable MOPAC to function as an MDI engine. Currently, this build allows MOPAC to link against the MDI Library and call the MDI_Init() initialization function if MOPAC was launched with a -mdi command-line option. Basic MDI functionality will require the following:

  • Identify the proper location for MOPAC to listen for MDI commands.
  • Create a loop to allow MDI to continuously listen for commands from an external driver, until it receives an EXIT command.
  • Add an appropriate response for basic MDI commands, with the most important being >COORDS, >CELL, <ENERGY, and <FORCES.
  • Enable plugin functionality by adding an MDI_Plugin_init_mopac() function that is callable from the MOPAC shared library.

Status

  • Ready for merge

@godotalgorithm godotalgorithm mentioned this pull request Jan 5, 2023
@godotalgorithm godotalgorithm mentioned this pull request Jan 20, 2023
2 tasks
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant