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Differential D53531

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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Reviewers

db
yuri

Commits

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

Lint

No Lint Coverage

Unit

No Test Coverage

Build Status

Buildable 68361
Build 65244: 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
19	Just define TEST_TARGET as that's the only thing that's missing.
21	Use upstream release archive, https://github.com/grimme-lab/CPCM-X/releases/download/v1.1.0/cpx-1.1.0.tar.xz

diizzy added inline comments.Sun, Nov 2, 1:48 AM

science/cpcmx/files/patch-CMakeLists.txt
8	This should be submitted upstream

Fix review issues

Herald added a subscriber: ziaee. · View Herald TranscriptMon, Nov 3, 12:59 AM

Harbormaster completed remote builds in B68361: Diff 165703.Mon, Nov 3, 12:59 AM

Fix previous wrong diff

Harbormaster completed remote builds in B68362: Diff 165704.Mon, Nov 3, 1:01 AM

alven added inline comments.Mon, Nov 3, 1:04 AM

science/cpcmx/files/patch-CMakeLists.txt
8	Sorry, I have no GH account.

Approved.

Thanks,
Yuri

science/Makefile
214	Stray line.

This revision is now accepted and ready to land.Mon, Nov 3, 5:44 AM

Closed by commit R11:34452b5aae11: science/cpcmx: [NEW PORT] Extended conductor-like polarizable continuum… (authored by alven). · Explain WhyMon, Nov 3, 12:56 PM

This revision was automatically updated to reflect the committed changes.

alven added a commit: R11:34452b5aae11: science/cpcmx: [NEW PORT] Extended conductor-like polarizable continuum….

Revision Contents
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Commit	Tree	Parents	Author	Summary	Date
5b7271ff8dbf	ff2361b5b3c9	e9ff6e17913a	Älven	science/cpcmx: [NEW PORT] Extended conductor-like polarizable continuum… (Show More…)	Sun, Nov 2, 12:52 AM
e9ff6e17913a	800945122da5	498992a0bc8a	Steven Kreuzer	devel/py-humanize: update to 4.14.0 (Show More…)	Mon, Nov 3, 12:18 AM
498992a0bc8a	545420447ed7	e8a3f5dfba01	Steven Kreuzer	devel/slf4j: Release MAINTAINER	Sun, Nov 2, 11:56 PM
e8a3f5dfba01	2d5230970992	b2443b9eb9ba	Martin Filla	games/xray-16: Update 2921-january-2025-rc1.20250821 => 2921-january-2025-rc1. (Show More…)	Sun, Nov 2, 11:56 PM
b2443b9eb9ba	33f44efb2325	1cb5f24413bf	Vladimir Druzenko	x11-toolkits/imgui: 1.92.1 => 1.92.4 (Show More…)	Sun, Nov 2, 11:31 PM
1cb5f24413bf	f91ac7aa5ba6	a5c704f124ce	Oleh Hushchenkov	x11/wmenu: Update 0.1.9 => 0.2.0 (Show More…)	Sun, Nov 2, 11:20 PM
a5c704f124ce	3f581a32cb74	8c8b1909fc45	Mahlon E. Smith	databases/mdbx: Update 0.13.7 => 0.13.9 (Show More…)	Sun, Nov 2, 10:59 PM
8c8b1909fc45	a6a7857541b8	0c5e4c5b4d14	Sergey A. Osokin	www/freenginx-devel: enable third-party modules (+) (Show More…)	Sun, Nov 2, 10:18 PM
0c5e4c5b4d14	8e7982415ba3	b0cdc77e7b53	Greg Lewis	java/openjdk21: Update to 21.0.9	Sun, Nov 2, 9:45 PM
b0cdc77e7b53	32e6a91980a6	1019f032bb79	Greg Lewis	java/openjdk17: Update to 17.0.17	Sun, Nov 2, 7:53 PM
1019f032bb79	13ff6311b102	896d0d7e7025	Greg Lewis	java/openjdk11: Update to 11.0.29	Sun, Nov 2, 6:25 PM
896d0d7e7025	49786c80fa19	9e4efe5e51c9	Greg Lewis	java/openjdk8: Update to 8u472	Sun, Nov 2, 2:49 PM
9e4efe5e51c9	124d10f1ea2a	5df36de6d36b	Muhammad Moinur Rahman	databases/valkey: Runtime crash fix (Show More…)	Sun, Nov 2, 9:43 PM
5df36de6d36b	c946fe638742	c8a1b5a98ff1	Cy Schubert	x11/cde*: Remove unused iconv dependencies (Show More…)	Sun, Nov 2, 8:25 PM
c8a1b5a98ff1	77a76c16b3b6	d14aac6a9211	Thierry Thomas	textproc/py-wordcloud: switch to Cython 3	Sun, Nov 2, 9:42 PM
d14aac6a9211	b990b3dca039	2c9f92668309	Thierry Thomas	math/py-pplpy: upgrade to 0.8.10 (Show More…)	Sun, Nov 2, 9:30 PM
2c9f92668309	4848cad1490a	62d5fd6df285	Thierry Thomas	math/py-lrcalc: switch to Cython 3	Sun, Nov 2, 7:02 PM
62d5fd6df285	9a2105a524e1	8e4511cf2981	Thierry Thomas	devel/py-pysimdjson: switch to Cython 3 (Show More…)	Sun, Nov 2, 6:25 PM
8e4511cf2981	3df39f5d4f2b	5a69ea05fa5b	Thierry Thomas	devel/py-memory-allocator: upgrade to v0.1.4	Sun, Nov 2, 6:18 PM
5a69ea05fa5b	8b2c41105a6f	fb265a6856dd	Thierry Thomas	devel/py-guppy3: switch to Cython 3	Sun, Nov 2, 6:08 PM
fb265a6856dd	b68d55e47f68	ff6fb0d73cf1	John Hein	science/py-scikit-learn: Add pytest test dependency (Show More…)	Sun, Nov 2, 2:00 PM
ff6fb0d73cf1	62457d5b4901	bd1d76f0001d	Torsten Zuehlsdorff	databases/pguri: Update from 1.20151224 to 1.20251029 (Show More…)	Sun, Nov 2, 9:24 PM
bd1d76f0001d	ff8153a23342	a61bee356fdc	Jesús Daniel Colmenares Oviedo	devel/git-delta: Remove git dependency (Show More…)	Sun, Nov 2, 7:35 PM
a61bee356fdc	75a91c0de084	48e789901728	Adam Weinberger	editors/neovim: Update to 0.11.5 (Show More…)	Sun, Nov 2, 8:38 PM
48e789901728	72ef0ac5b3aa	6758baa9495f	Oleksii Samorukov	net-mgmt/victoria-logs: upgrade to 1.37.2	Sun, Nov 2, 8:23 PM
6758baa9495f	76864a8070b8	ebcdc6a846c5	Antoine Brodin	www/unit-python: don't attempt to build a py27 package	Sun, Nov 2, 7:27 PM
ebcdc6a846c5	ee52d45cd5bd	332b92735e46	Björn Lemke	databases/cego: update 2.52.34 -> 2.52.36 (Show More…)	Sun, Nov 2, 6:36 PM
332b92735e46	8e792e6125b4	1d693e58083f	Yuri Victorovich	math/giacxcas: Broken, fails to fetch since the host site is down (DNS… (Show More…)	Sun, Nov 2, 5:28 PM
1d693e58083f	240f9a1c62e5	37d00ea57079	Yuri Victorovich	science/py-arbor: update 0.10.1 → 0.11.0	Sun, Nov 2, 6:13 PM
37d00ea57079	17aff7b09977	8ff62293a8c8	Yuri Victorovich	science/arbor: Fix run-time aserts by disabling libcpp hardening… (Show More…)	Sun, Nov 2, 5:51 PM
8ff62293a8c8	3ad2c2d2716b	c99705c0fc34	Jesús Daniel Colmenares Oviedo	www/pocket-id: Update to 1.14.2 (Show More…)	Sun, Nov 2, 5:27 PM
c99705c0fc34	4c51a05f7b0f	62b9836d615e	Fernando Apesteguía	security/vuxml: Fix body tag indentation (Show More…)	Sun, Nov 2, 5:27 PM
62b9836d615e	e0f656375549	64dff6e8eb0a	Fernando Apesteguía	security/vuxml: Add Mozilla vulnerabilities (Show More…)	Sun, Nov 2, 5:24 PM
64dff6e8eb0a	c8d4940af588	3ceccb9e7f66	Sergey A. Osokin	www/freenginx-devel: enable third-party vts module (Show More…)	Sun, Nov 2, 4:58 PM
3ceccb9e7f66	328de533c05e	a35e38be09bb	Zsolt Udvari	graphics/zathura-pdf-mupdf: Update to 4.6.6 (Show More…)	Sun, Nov 2, 3:11 PM
a35e38be09bb	0dc3879aca17	edccc93d1f04	Rodrigo Osorio	textproc/p5-YAML-Syck: update to 1.36 (Show More…)	Sun, Nov 2, 2:28 PM
edccc93d1f04	4390785ac6cd	d06c785fd67e	Rodrigo Osorio	textproc/p5-Perl-Critic-Pulp: update to 100 (Show More…)	Sun, Nov 2, 2:24 PM
d06c785fd67e	1107ac1d092c	27efa1412bb8	Rodrigo Osorio	net/p5-Net-Patricia: update to 1.24 (Show More…)	Sun, Nov 2, 2:18 PM
27efa1412bb8	577f1ed60542	784003ca2d08	Rodrigo Osorio	misc/p5-Business-ISBN-Data: update to 20251101.001 (Show More…)	Sun, Nov 2, 2:15 PM
784003ca2d08	3be961624af1	076db771cf91	Rodrigo Osorio	math/p5-Math-MPFR: update to 4.45 (Show More…)	Sun, Nov 2, 12:25 PM
076db771cf91	7818e1dee766	73be24eeb187	Rodrigo Osorio	devel/p5-Time-Piece: update to 1.39 (Show More…)	Sun, Nov 2, 11:55 AM
73be24eeb187	cfe17cf3c2b5	dcd8ea514f47	Rodrigo Osorio	devel/p5-OrePAN2: update to 0.53 (Show More…)	Sun, Nov 2, 10:41 AM
dcd8ea514f47	c555b97ed1f0	53f678f7d837	Rodrigo Osorio	devel/p5-Data-Random: update to 0.14 (Show More…)	Sun, Nov 2, 10:31 AM
53f678f7d837	87e4f9d955f6	a7bbf6e21cec	Rodrigo Osorio	devel/p5-Data-ObjectDriver: update to 0.26 (Show More…)	Sun, Nov 2, 10:29 AM
a7bbf6e21cec	d93a8738958b	43be1c027b7f	Rodrigo Osorio	devel/p5-B-Keywords: update to 1.29 (Show More…)	Sat, Nov 1, 10:51 PM
43be1c027b7f	c9ff9d41fb3a	8c605f161d84	Rene Ladan	net-im/signald: Remove expired port (Show More…)	Sun, Nov 2, 12:05 PM
8c605f161d84	3dc0d3d3e82f	36bae3f0c421	Rene Ladan	MOVED: fix with unmaintained portsdb by using plain ASCII (Show More…)	Sun, Nov 2, 11:50 AM
36bae3f0c421	2c99e9c2a38b	784652db3068	Bernard Spil	security/libressl-devel: Update to 4.2.1	Sun, Nov 2, 11:08 AM
784652db3068	c47da6569630	c9f8b9939cc5	Bernard Spil	security/libressl: Update to 4.2.1	Sun, Nov 2, 11:07 AM

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