science/cpcmx: [NEW PORT] Extended conductor-like polarizable continuum solvation model
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Authored by alven on Sun, Nov 2, 12:49 AM.

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db
yuri

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R11:34452b5aae11: science/cpcmx: [NEW PORT] Extended conductor-like polarizable continuum…

Summary

This is an fully Free Software solvation model, based on the original
conductor like screening model for realistic solvation (COSMO-RS)
model by Klamt et al. in combination with the universal solvation
model based on solute electron density (SMD): by Marenich, Cramer and
Truhlar.

WWW: https://github.com/grimme-lab/CPCM-X/

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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Build Status

Buildable 68346
Build 65229: arc lint + arc unit

Event Timeline

alven requested review of this revision.Sun, Nov 2, 12:49 AM

alven created this revision.

Harbormaster completed remote builds in B68346: Diff 165661.Sun, Nov 2, 12:49 AM

diizzy added a subscriber: diizzy.Sun, Nov 2, 1:47 AM

diizzy added inline comments.

science/cpcmx/Makefile
18	Just define TEST_TARGET as that's the only thing that's missing.
20	Use upstream release archive, https://github.com/grimme-lab/CPCM-X/releases/download/v1.1.0/cpx-1.1.0.tar.xz