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science/numsa: [NEW PORT] Solvent accessible surface area calculation
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Authored by alven on Sun, Nov 2, 12:02 AM.
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diizzy

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db
yuri
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R11:b885b76de56e: science/numsa: [NEW PORT] Solvent accessible surface area calculation
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
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Unit
No Test Coverage
Build Status
Buildable 68345
Build 65228: arc lint + arc unit

Event Timeline

alven requested review of this revision.Sun, Nov 2, 12:02 AM
alven created this revision.
Harbormaster completed remote builds in B68343: Diff 165657.Sun, Nov 2, 12:02 AM
alven updated this revision to Diff 165659.Sun, Nov 2, 12:27 AM

Add patch fixing some CMakelists typo

Harbormaster completed remote builds in B68345: Diff 165659.Sun, Nov 2, 12:27 AM
diizzy added a subscriber: diizzy.Sun, Nov 2, 1:45 AM
diizzy added inline comments.
science/numsa/Makefile
16

No need to use testing, define TEST_TARGET

18

Use upstream release archive, https://github.com/grimme-lab/numsa/releases/download/v0.2.0/numsa-0.2.0.tar.xz

alven updated this revision to Diff 165702.Mon, Nov 3, 12:15 AM

Fix review issues

Harbormaster completed remote builds in B68360: Diff 165702.Mon, Nov 3, 12:15 AM
alven marked 2 inline comments as done.Mon, Nov 3, 12:16 AM
yuri accepted this revision.Mon, Nov 3, 5:43 AM

Approved.

Thanks,
Yuri

This revision is now accepted and ready to land.Mon, Nov 3, 5:43 AM
Closed by commit R11:b885b76de56e: science/numsa: [NEW PORT] Solvent accessible surface area calculation (authored by alven). · Explain WhyMon, Nov 3, 12:54 PM
This revision was automatically updated to reflect the committed changes.
alven added a commit: R11:b885b76de56e: science/numsa: [NEW PORT] Solvent accessible surface area calculation.

Revision Contents
Changeset List

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science/
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numsa/
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files/
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Diff 165659

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science/Makefile

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science/numsa/Makefile

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science/numsa/distinfo

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science/numsa/files/patch-CMakeLists.txt

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science/numsa/files/patch-config_CMakeLists.txt

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science/numsa/files/patch-src_numsa_version.f90

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science/numsa/pkg-descr

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science/numsa/pkg-plist

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