FreshPorts -- science/nwchem: High-performance computational chemistry software

Port details

nwchem High-performance computational chemistry software

7.2.3_1 science =2 7.2.2_1Version of this port present on the latest quarterly branch.

Maintainer: yuri@FreeBSD.org

Port Added: 2018-08-23 22:00:47

Last Update: 2024-09-04 22:11:18

Commit Hash: c8ae25c

People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py39-PyOpenGL, p5-Sane

License: ECL20

WWW:

https://nwchemgit.github.io/

Description:

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle: * Biomolecules, nanostructures, and solid-state * From quantum to classical, and all combinations * Ground and excited-states * Gaussian basis functions or plane-waves * Scaling from one to thousands of processors * Properties and relativistic effects

¦ ¦ ¦ ¦

Manual pages:

FreshPorts has no man page information for this port.

pkg-plist: as obtained via: make generate-plist

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bin/nwchem
etc/nwchemrc
/usr/local/share/licenses/nwchem-7.2.3_1/catalog.mk
/usr/local/share/licenses/nwchem-7.2.3_1/LICENSE
/usr/local/share/licenses/nwchem-7.2.3_1/ECL20

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Dependency lines:

nwchem>0:science/nwchem

To install the port:

cd /usr/ports/science/nwchem/ && make install clean

To add the package, run one of these commands:

pkg install science/nwchem
pkg install nwchem

NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.

PKGNAME: nwchem

Flavors: there is no flavor information for this port.

distinfo:

TIMESTAMP = 1725406261 SHA256 (nwchem-7.2.3/nwchem-7.2.3-release.revision-d690e065-src.2024-08-27.tar.gz) = a0f76f12ae2f634d33e76409cd389787e6c458cc2cf05ed453538de2d47a23a5 SIZE (nwchem-7.2.3/nwchem-7.2.3-release.revision-d690e065-src.2024-08-27.tar.gz) = 234392394

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SHA256 (nwchem-7.2.3/dftd3.tgz) = d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59 SIZE (nwchem-7.2.3/dftd3.tgz) = 555804 SHA256 (nwchem-7.2.3/libxc-6.1.0.tar.gz) = 9baf23501dca21b05fa22d8e2ffeb56f294abe19ba12584cb3f9b421ae719c5f SIZE (nwchem-7.2.3/libxc-6.1.0.tar.gz) = 64588321

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Packages (timestamps in pop-ups are UTC):

nwchem
ABI	aarch64	amd64	armv6	armv7	i386	powerpc	powerpc64	powerpc64le
FreeBSD:13:latest	-	7.2.3_1	-	7.2.3_1	7.2.3_1	-	-	-
FreeBSD:13:quarterly	-	7.2.3_1	-	7.2.3_1	7.2.3_1	-	-	-
FreeBSD:14:latest	-	7.2.3_1	-	-	7.2.3_1	-	-	-
FreeBSD:14:quarterly	-	7.2.3_1	-	-	7.2.3_1	-	-	-
FreeBSD:15:latest	-	7.2.3_1	n/a	-	n/a	-	-	-

Dependencies

NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.

Build dependencies:

bash : shells/bash
cmake : devel/cmake-core
gfortran13 : lang/gcc13
gettext-runtime>=0.22_1 : devel/gettext-runtime
gmake>=4.4.1 : devel/gmake
pkgconf>=1.3.0_1 : devel/pkgconf
python3.11 : lang/python311
as : devel/binutils
perl5>=5.36<5.37 : lang/perl5.36

Test dependencies:

bash : shells/bash
python3.11 : lang/python311

Runtime dependencies:

nwchem-data>0 : science/nwchem-data
gfortran13 : lang/gcc13
python3.11 : lang/python311

Library dependencies:

libblas.so : math/blas
libga.so : devel/ga
libhwloc.so : devel/hwloc2
libmpich.so : net/mpich
libintl.so : devel/gettext-runtime

This port is required by:

for Run

science/py-ase

Configuration Options:

===> The following configuration options are available for nwchem-7.2.3_1: LIBXC=on: Use libxc PYTHON=on: Enable Python syntax in input files ====> BLAS_SIZE value to use during build (should be same as in devel/ga): you can only select none or one of them BLAS_SIZE_4=on: BLAS_SIZE=4 BLAS_SIZE_8=off: BLAS_SIZE=8 ====> MPI (Message Passing Interface) support: you can only select none or one of them NOMPI=off: MPI isn't used MPICH=on: Parallel processing support via MPICH 3 OPENMPI=off: Parallel processing support via Open MPI ===> Use 'make config' to modify these settings

Options name:

science_nwchem

USES:

cmake:indirect fortran gettext-runtime gmake perl5 pkgconfig cmake:indirect python

FreshPorts was unable to extract/find any pkg message

Master Sites:

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https://github.com/nwchemgit/nwchem/releases/download/v7.2.3-release/

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Number of commits found: 58

Commit	Credits	Log message
Commit History - (may be incomplete: for full details, see links to repositories near top of page)
7.2.3_1 04 Sep 2024 22:11:18	Yuri Victorovich (yuri)	science/nwchem: Use proper tarball The Previous tarball was GitHub's standard tarball and didn't contain some preprocessing done in the release which made NWChem broken.
7.2.3 31 Aug 2024 00:04:48	Yuri Victorovich (yuri)	science/nwchem{,-data}: update 7.2.2 → 7.2.3 Reported by: portscout
7.2.2_1 11 Apr 2024 09:27:00	Max Brazhnikov (makc)	/: clean up after swith to cmake:indirect
7.2.2_1 11 Apr 2024 09:16:53	Max Brazhnikov (makc)	/: convert to cmake:indirect Convert bunch of ports to USES=cmake:indirect
7.2.2_1 06 Apr 2024 01:04:44	Yuri Victorovich (yuri)	science/nwchem: Fix long compilation time by using the upstream hotfix branch
7.2.2 01 Apr 2024 22:19:24	Yuri Victorovich (yuri)	science/nwchem: update 7.2.0 → 7.2.2 Also add BLAS_SIZE_{4,8} options.
7.2.0_3 30 Mar 2024 09:07:23	Mathieu Arnold (mat)	Revert "science/nwchem: Fix extremely slow build time due to gmake-4.4.1 issues" This reverts commit ffac4f7ebb89f9ecd885d633a5a860254040257c. With hat: portmgr
7.2.0_3 29 Mar 2024 19:36:23	Yuri Victorovich (yuri)	science/nwchem: Fix extremely slow build time due to gmake-4.4.1 issues Switched back to gmake-4.3
7.2.0_3 01 Jan 2024 11:49:51	Thierry Thomas (thierry)	/: chase the upgrade of BLAS / LAPACK to 3.12.0 PR: 275860
7.2.0_2 10 Dec 2023 10:23:11	Thierry Thomas (thierry)	/: bump PORTREVISION after the upgrade of MPICH to 4.1.2
7.2.0_1 23 Apr 2023 09:09:58	Gerald Pfeifer (gerald)	*: Bump PORTREVISIONs for math/mpc update to 1.3.1
7.2.0 13 Mar 2023 18:51:36	Yuri Victorovich (yuri)	science/nwchem: Update 7.0.2-20220224 → 7.2.0 Reported by: portscout
7.0.2.20220224 01 Dec 2022 18:42:20	Yuri Victorovich (yuri)	/: Change DISTVERSION to have a hyphen when it refers to a specific revision When DISTVERSION contains the real version and a revision modifier, such modifier should be separated with '-', not '.'
7.0.2.20220224 09 Sep 2022 20:32:24	Daniel Engberg (diizzy)	/: Update path set in BUILD_DEPENDS for CMake Commit b23ea4e2d2f51b53d8915fe9fd7b4efbdd575e38 changed its location to devel/cmake-core Approved by: portmgr (blanket)
07 Sep 2022 21:58:51	Stefan Eßer (se)	Remove WWW entries moved into port Makefiles Commit b7f05445c00f has added WWW entries to port Makefiles based on WWW: lines in pkg-descr files. This commit removes the WWW: lines of moved-over URLs from these pkg-descr files. Approved by: portmgr (tcberner)
7.0.2.20220224 07 Sep 2022 21:10:59	Stefan Eßer (se)	Add WWW entries to port Makefiles It has been common practice to have one or more URLs at the end of the ports' pkg-descr files, one per line and prefixed with "WWW:". These URLs should point at a project website or other relevant resources. Access to these URLs required processing of the pkg-descr files, and they have often become stale over time. If more than one such URL was present in a pkg-descr file, only the first one was tarnsfered into the port INDEX, but for many ports only the last line did contain the port specific URL to further information. There have been several proposals to make a project URL available as a macro in the ports' Makefiles, over time. (Only the first 15 lines of the commit message are shown above )
7.0.2.20220224 25 Feb 2022 18:19:33	Yuri Victorovich (yuri)	science/nwchem: Update 7.0.2.20211110 -> 7.0.2.20220224
7.0.2.20211110 12 Nov 2021 19:02:09	Yuri Victorovich (yuri)	science/nwchem: Update 7.0.2.20211109 -> 7.0.2.20211110 Add LIBXC option to enable libxc interface. Bundled copy of libxc is used. Some more QA cases are fixed.
7.0.2.20211109 09 Nov 2021 22:26:56	Yuri Victorovich (yuri)	science/nwchem: Update 7.0.2.20211105 -> 7.0.2.20211109 * the need for shebang fixes is now gone * upstream corrected some QA failures
7.0.2.20211105 06 Nov 2021 23:56:35	Yuri Victorovich (yuri)	science/nwchem: Update 7.0.2 -> 7.0.2.20211105 (current master revision) Current master appears to be stable. It contains many improvements and developments. Also add the script report-qa-results.sh to simplify analysis of QA log files.
7.0.2_2 05 Nov 2021 19:09:18	Yuri Victorovich (yuri)	science/nwchem: Fix tests by adding relevant shebang fixes and adding TEST_DEPENDS
7.0.2_2 30 Oct 2021 00:06:53	Yuri Victorovich (yuri)	science/nwchem: Add options to choose MPI implementation MPICH is currently broken in the runtime, see https://github.com/nwchemgit/nwchem/issues/463 It works with OPENMPI=yes but thi can't be made default because math/scalapack and devel/ga need to have the same choice of MPI but dependencies of math/scalapack fail with OPENMPI=yes.
7.0.2_1 20 Oct 2021 00:24:53	Yuri Victorovich (yuri)	science/nwchem: Add the PYTHON option enabling python syntax in .nw files
7.0.2 26 Sep 2021 08:25:25	Mikael Urankar (mikael)	science/nwchem: Mark as broken on aarch64.
7.0.2 07 Apr 2021 08:09:01	Mathieu Arnold (mat)	One more small cleanup, forgotten yesterday. Reported by: lwhsu
7.0.2 06 Apr 2021 14:31:07	Mathieu Arnold (mat)	Remove # $FreeBSD$ from Makefiles.
7.0.2 15 Oct 2020 06:41:02	yuri	science/nwchem: Update 7.0.1 -> 7.0.2 Reported by: portscout
7.0.1 09 Oct 2020 20:20:01	yuri	science/nwchem: Update 7.0.0 -> 7.0.1 Also update WWW. Reported by: portscout
7.0.0_1 07 May 2020 07:58:36	yuri	science/nwchem: Update to 7.0.0-release
7.0.0 23 Nov 2019 17:44:07	yuri	science/nwchem: Update 6.8.1.20190820 -> 7.0.0-beta1
6.8.1.20190820 21 Aug 2019 05:43:55	yuri	science/nwchem: Update 6.8.1.20190816 (b8ef5a23b) -> 6.8.1.20190820 (2450e37ef) This fixes the i386 build.
6.8.1.20190816 17 Aug 2019 07:11:27	yuri	science/nwchem: 6.8.1.20190809 (81507e607) -> 6.8.1.20190816 (b8ef5a23b)
6.8.1.20190809 11 Aug 2019 23:15:45	yuri	science/nwchem: Update 6.8.1.20190606 -> 6.8.1.20190809
6.8.1.20190606_1 26 Jul 2019 20:46:57	gerald	Bump PORTREVISION for ports depending on the canonical version of GCC as defined in Mk/bsd.default-versions.mk which has moved from GCC 8.3 to GCC 9.1 under most circumstances now after revision 507371. This includes ports - with USE_GCC=yes or USE_GCC=any, - with USES=fortran, - using Mk/bsd.octave.mk which in turn features USES=fortran, and - with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang, c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib plus, everything INDEX-11 shows with a dependency on lang/gcc9 now. PR: 238330
6.8.1.20190606 08 Jun 2019 07:54:52	yuri	science/nwchem: Update 6.8.1.20190509 -> 6.8.1.20190606
6.8.1.20190509 11 May 2019 03:41:13	yuri	science/nwchem: Update 6.8.1.20190412 -> 6.8.1.20190509
6.8.1.20190412_1 22 Apr 2019 13:16:34	gerald	Related to revision 499061 bump ports with USES=fortran to have them benefit from the improved situation where libgcc_s is only used when absolutely necessary. Suggested by: tijl
6.8.1.20190412 13 Apr 2019 23:55:33	yuri	science/nwchem: Update 6.8.1.20190403 -> 6.8.1.20190412
6.8.1.20190403 06 Apr 2019 03:48:42	yuri	science/nwchem: Update 6.8.1.20190319 -> 6.8.1.20190403
6.8.1.20190319 19 Mar 2019 23:18:35	yuri	science/nwchem: Update 6.8.1.20190314 -> 6.8.1.20190319 Add 'test' target.
6.8.1.20190314 17 Mar 2019 01:35:31	yuri	science/nwchem: 6.8.1.20190222 (d8ac0a182) -> 6.8.1.20190314 (b959e5ee0)
6.8.1.20190222 26 Feb 2019 08:34:30	yuri	science/nwchem: Update 6.8.1.20190125 -> 6.8.1.20190222 Enable USES=perl5 because otherwise the executable is broken.
6.8.1.20190125_1 26 Jan 2019 22:00:11	yuri	New port: science/nwchem-data: Data for NWChem, the computational chemistry software Split out data from science/nwchem to facilitate flavor creation there.
6.8.1.20190125 26 Jan 2019 20:59:45	yuri	science/nwchem: Update 6.8.1.20181107 -> 6.8.1.20190125
6.8.1.20181107_1 12 Dec 2018 01:35:36	gerald	Bump PORTREVISION for ports depending on the canonical version of GCC defined via Mk/bsd.default-versions.mk which has moved from GCC 7.4 t GCC 8.2 under most circumstances. This includes ports - with USE_GCC=yes or USE_GCC=any, - with USES=fortran, - using Mk/bsd.octave.mk which in turn features USES=fortran, and - with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang, c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib plus, as a double check, everything INDEX-11 showed depending on lang/gcc7. PR: 231590
6.8.1.20181107 07 Dec 2018 00:41:36	yuri	science/nwchem: fix build on powerpc64 PR: 233838 Submitted by: Piotr Kubaj <pkubaj@anongoth.pl>
6.8.1.20181107 10 Nov 2018 08:01:16	yuri	science/nwchem: Fix build on 32-bit systems It requires perl on 32-bit systems, and requires gfortran command alias.
6.8.1.20181107 08 Nov 2018 22:41:50	yuri	science/nwchem: Unbreak on i386: use NWCHEM_TARGET=LINUX on 32-bit architectures Based on the advise of the upstream devs.
6.8.1.20181107 08 Nov 2018 06:29:13	yuri	science/nwchem: Update to the latest revision: 6.8.1-release-144 -> 6.8.1.20181107
6.8.1.r.144 09 Oct 2018 01:28:07	yuri	science/nwchem: Update 6.8.1-release-94 -> 6.8.1-release-144 They fixed the bug that external LDFLAGS weren't used.
6.8.1.r.94_5 06 Oct 2018 04:12:12	yuri	science/nwchem: Remove the wrapper script with LD_PRELOAD, achieve the same by properly passing LDFLAGS to the link command Also remove one unnecessary file that comes with the .orig suffix.
6.8.1.r.94_4 22 Sep 2018 16:36:38	yuri	Change 20 ports from net/mpich2 to net/mpich mpich2 is the obsolete version 2.x, mpich is at the current version 3.x Ports: math/scalapack science/nwchem science/quantum-espresso science/qmcpack science/madness science/qbox science/openmx science/jdftx science/fleur science/libgridxc science/mdynamix science/lm science/dftbplus science/py-gpaw devel/ga math/elpa net/charm science/gromacs math/pari math/arpack-ng-mpich
6.8.1.r.94_3 01 Sep 2018 18:39:48	yuri	science/nwchem: Add build-time python dependency
6.8.1.r.94_2 25 Aug 2018 06:36:26	yuri	science/nwchem: Add forgotten files
6.8.1.r.94_2 24 Aug 2018 08:05:04	yuri	science/nwchem: Add additional build steps and environment variables Otherwise the binary fails for some testcases. Reported by: upstream maintainer, user edoapra on github
6.8.1.r.94_1 23 Aug 2018 22:10:11	yuri	science/nwchem: Fix the mistake in handling the config file
6.8.1.r.94 23 Aug 2018 22:01:26	yuri	science/nwchem: Fix typo
6.8.1.r.94 23 Aug 2018 22:00:33	yuri	New port: science/nwchem: High-performance computational chemistry sotware

Number of commits found: 58

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