Page MenuHomeFreeBSD

science/numsa: [NEW PORT] Solvent accessible surface area calculation
ClosedPublic

Authored by alven on Nov 2 2025, 12:02 AM.
Tags
None
Referenced Files
Unknown Object (File)
Fri, Jul 3, 9:32 AM
Unknown Object (File)
Mon, Jun 29, 9:36 PM
Unknown Object (File)
Sat, Jun 27, 12:51 AM
Unknown Object (File)
Thu, Jun 18, 1:47 PM
Unknown Object (File)
Thu, Jun 18, 11:29 AM
Unknown Object (File)
Wed, Jun 17, 9:51 PM
Unknown Object (File)
Wed, Jun 17, 2:56 AM
Unknown Object (File)
Tue, Jun 16, 3:03 PM
Subscribers

Details

Summary

Numerical surface area integrator for molecular inputs. This project
is based on routines from xtb and dftb+.

WWW: https://github.com/grimme-lab/numsa/

Test Plan

For every {amd64} × {14.3, 13.5}:

  • Successful poudriere testport
  • Successful run-testing

Diff Detail

Repository
R11 FreeBSD ports repository
Lint
Lint Not Applicable
Unit
Tests Not Applicable

Event Timeline

alven requested review of this revision.Nov 2 2025, 12:02 AM
alven created this revision.

Add patch fixing some CMakelists typo

diizzy added inline comments.
science/numsa/Makefile
17

No need to use testing, define TEST_TARGET

19

Approved.

Thanks,
Yuri

This revision is now accepted and ready to land.Nov 3 2025, 5:43 AM