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

Bug in sim_lcmrawbasis after LCModel update #79

Open
lani1 opened this issue Feb 21, 2022 · 0 comments
Open

Bug in sim_lcmrawbasis after LCModel update #79

lani1 opened this issue Feb 21, 2022 · 0 comments

Comments

@lani1
Copy link

lani1 commented Feb 21, 2022

After updating to the 20210527 release of LCModel, .lcmodel/bin/makebasis no longer ran on makebasis.in files that had previously run successfully. I found that two parameters in the .RAW files produced by FID-A needed single quotation marks around them in order to run: $NMID ID and FMTDAT. So, what originally read $NMID ID=Ala should read $NMID ID='Ala' and what read FMTDAT=(2E16.6) should read FMTDAT='(2E16.6)'. When I manually changed this, the makebasis script ran as expected.

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

No branches or pull requests

1 participant