Skip to content

Enhance input parser with molecule and basis options#35

Merged
awvwgk merged 3 commits intomicrosoft:mainfrom
ftran1:patch-1
Mar 23, 2026
Merged

Enhance input parser with molecule and basis options#35
awvwgk merged 3 commits intomicrosoft:mainfrom
ftran1:patch-1

Conversation

@ftran1
Copy link
Copy Markdown
Contributor

@ftran1 ftran1 commented Mar 20, 2026

Added new arguments for molecule and basis set to the input parser.

ftran1 and others added 3 commits March 20, 2026 11:07
Added new arguments for molecule and basis set to the input parser.
Updated command line arguments in the documentation for clarity.
@awvwgk awvwgk linked an issue Mar 20, 2026 that may be closed by this pull request
Copy link
Copy Markdown
Member

@awvwgk awvwgk left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Good catch, thanks for sharing.

@ftran1
Copy link
Copy Markdown
Contributor Author

ftran1 commented Mar 20, 2026

@ftran1 please read the following Contributor License Agreement(CLA). If you agree with the CLA, please reply with the following information.

@microsoft-github-policy-service agree [company="{your company}"]

Options:

  • (default - no company specified) I have sole ownership of intellectual property rights to my Submissions and I am not making Submissions in the course of work for my employer.
@microsoft-github-policy-service agree
  • (when company given) I am making Submissions in the course of work for my employer (or my employer has intellectual property rights in my Submissions by contract or applicable law). I have permission from my employer to make Submissions and enter into this Agreement on behalf of my employer. By signing below, the defined term “You” includes me and my employer.
@microsoft-github-policy-service agree company="Microsoft"

Contributor License Agreement

@microsoft-github-policy-service agree company="VASP"

@awvwgk awvwgk merged commit 7ed4598 into microsoft:main Mar 23, 2026
24 checks passed
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.

Modification of prepare_inputs.py for the example in Fortran with FTorch

2 participants