Skip to content

[FEATURE] - Add support for multi-line terachem keywords #26

Description

@ethan-r-curtis

Some keywords in terachem are multiple lines long. For example,

run minimize 
$constraint
bond 1  2
bond  3   4
angle 1 2 3
dihedral 12 18 19 13
$end
basis 6-31g
purify no
...
This input should be parsed as 
keywords = {
    "constraints": {
        "bond": ["1 2", "3 4"],
        "angle": ["1 2 3"],
        "dihedral": ["12 18 19 13"]
    }, 
    "purify": "no"
...
}

and then passed to terachem appropriately.

Activity

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

No one assigned

    Labels

    enhancementNew feature or request

    Type

    No type

    Projects

    No projects

      Milestone

      No milestone

      Relationships

      None yet

      Development

      No branches or pull requests

      Issue actions