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

Output RMG libraries in Arkane #1769

Merged
merged 4 commits into from Oct 30, 2019
Merged

Output RMG libraries in Arkane #1769

merged 4 commits into from Oct 30, 2019

Commits on Oct 29, 2019

  1. Added functions to save thermo and kinetic libraries in Arkane

    @alongd
    alongd committed Oct 29, 2019
    Configuration menu
    Copy the full SHA
    3319845 View commit details
    Browse the repository at this point in the history

  2. Tests: Get a string representation of xyz in Arkane output

    @alongd
    alongd committed Oct 29, 2019
    Configuration menu
    Copy the full SHA
    00b4742 View commit details
    Browse the repository at this point in the history

  3. Save thermo and kinetic libraries in Arkane

    @alongd
    alongd committed Oct 29, 2019
    Configuration menu
    Copy the full SHA
    3e16480 View commit details
    Browse the repository at this point in the history

  4. Return the model chemistry in Arkane load_input_file()

    @alongd
    alongd committed Oct 29, 2019
    Configuration menu
    Copy the full SHA
    aa745ef View commit details
    Browse the repository at this point in the history