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Port details
nwchem High-performance computational chemistry software
7.0.2_1 science on this many watch lists=0 search for ports that depend on this port Find issues related to this port Report an issue related to this port View this port on Repology. pkg-fallout 7.0.2Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2018-08-23 22:00:47
Last Update: 2021-10-20 00:24:53
Commit Hash: 35872ed
License: ECL20
Description:
SVNWeb : git : Homepage
pkg-plist: as obtained via: make generate-plist
Expand this list (5 items)
Collapse this list.
  1. bin/nwchem
  2. etc/nwchemrc
  3. /usr/local/share/licenses/nwchem-7.0.2_1/catalog.mk
  4. /usr/local/share/licenses/nwchem-7.0.2_1/LICENSE
  5. /usr/local/share/licenses/nwchem-7.0.2_1/ECL20
Collapse this list.
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
PKGNAME: nwchem
Flavors: there is no flavor information for this port.
distinfo:
Packages (timestamps in pop-ups are UTC):
nwchem
ABIlatestquarterly
FreeBSD:11:aarch64--
FreeBSD:11:amd647.0.27.0.2
FreeBSD:11:armv6--
FreeBSD:11:i386--
FreeBSD:11:mips--
FreeBSD:11:mips64--
FreeBSD:12:aarch64--
FreeBSD:12:amd647.0.27.0.2
FreeBSD:12:armv6--
FreeBSD:12:armv7--
FreeBSD:12:i386--
FreeBSD:12:mips--
FreeBSD:12:mips64--
FreeBSD:12:powerpc64--
FreeBSD:13:aarch64--
FreeBSD:13:amd647.0.27.0.2
FreeBSD:13:armv6--
FreeBSD:13:armv7--
FreeBSD:13:i386--
FreeBSD:13:mips--
FreeBSD:13:mips64--
FreeBSD:13:powerpc64--
FreeBSD:14:aarch64--
FreeBSD:14:amd647.0.2-
FreeBSD:14:armv6--
FreeBSD:14:armv7--
FreeBSD:14:i386--
FreeBSD:14:mips--
FreeBSD:14:mips64--
FreeBSD:14:powerpc647.0.2-
 

Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. bash : shells/bash
  2. gfortran10 : lang/gcc10
  3. gmake>=4.3 : devel/gmake
  4. python3.8 : lang/python38
  5. as : devel/binutils
  6. perl5>=5.32.r0<5.33 : lang/perl5.32
Runtime dependencies:
  1. nwchem-data>0 : science/nwchem-data
  2. gfortran10 : lang/gcc10
  3. python3.8 : lang/python38
Library dependencies:
  1. libblas.so : math/blas
  2. libga.so : devel/ga
  3. libmpich.so : net/mpich
This port is required by:
for Run
  1. science/py-ase

Configuration Options:
Options name:

USES:

FreshPorts was unable to extract/find any pkg message
Master Sites:
Expand this list (1 items)
Collapse this list.
  1. https://codeload.github.com/nwchemgit/nwchem/tar.gz/v7.0.2-release?dummy=/
Collapse this list.

Number of commits found: 36

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
20 Oct 2021 00:24:53
 files touched by this commit commit hash:35872ed5d5ecb4ba23d88c31cff03bebb000cff9  7.0.2_1
yuri search for other commits by this committer
science/nwchem: Add the PYTHON option enabling python syntax in .nw files
26 Sep 2021 08:25:25
 files touched by this commit commit hash:76a14ebdfd4f97b49bd8451454c64b17f2b46f29  7.0.2
mikael search for other commits by this committer
science/nwchem: Mark as broken on aarch64.
07 Apr 2021 08:09:01
 files touched by this commit commit hash:cf118ccf875508b9a1c570044c93cfcc82bd455c  7.0.2
mat search for other commits by this committer
One more small cleanup, forgotten yesterday.
Reported by:	lwhsu
06 Apr 2021 14:31:07
 files touched by this commit commit hash:305f148f482daf30dcf728039d03d019f88344eb  7.0.2
mat search for other commits by this committer
Remove # $FreeBSD$ from Makefiles.
15 Oct 2020 06:41:02
Original commit files touched by this commit Revision:552386  7.0.2
yuri search for other commits by this committer
science/nwchem: Update 7.0.1 -> 7.0.2

Reported by:	portscout
09 Oct 2020 20:20:01
Original commit files touched by this commit Revision:551818  7.0.1
yuri search for other commits by this committer
science/nwchem: Update 7.0.0 -> 7.0.1

Also update WWW.

Reported by:	portscout
07 May 2020 07:58:36
Original commit files touched by this commit Revision:534251  7.0.0_1
yuri search for other commits by this committer
science/nwchem: Update to 7.0.0-release
23 Nov 2019 17:44:07
Original commit files touched by this commit Revision:518260  7.0.0
yuri search for other commits by this committer
science/nwchem: Update 6.8.1.20190820 -> 7.0.0-beta1
21 Aug 2019 05:43:55
Original commit files touched by this commit Revision:509490  6.8.1.20190820
yuri search for other commits by this committer
science/nwchem: Update 6.8.1.20190816 (b8ef5a23b) -> 6.8.1.20190820 (2450e37ef)

This fixes the i386 build.
17 Aug 2019 07:11:27
Original commit files touched by this commit Revision:509140  6.8.1.20190816
yuri search for other commits by this committer
science/nwchem: 6.8.1.20190809 (81507e607) -> 6.8.1.20190816 (b8ef5a23b)
11 Aug 2019 23:15:45
Original commit files touched by this commit Revision:508694  6.8.1.20190809
yuri search for other commits by this committer
science/nwchem: Update 6.8.1.20190606 -> 6.8.1.20190809
26 Jul 2019 20:46:57
Original commit files touched by this commit Revision:507372  6.8.1.20190606_1
gerald search for other commits by this committer
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
08 Jun 2019 07:54:52
Original commit files touched by this commit Revision:503712  6.8.1.20190606
yuri search for other commits by this committer
science/nwchem: Update 6.8.1.20190509 -> 6.8.1.20190606
11 May 2019 03:41:13
Original commit files touched by this commit Revision:501217  6.8.1.20190509
yuri search for other commits by this committer
science/nwchem: Update 6.8.1.20190412 -> 6.8.1.20190509
22 Apr 2019 13:16:34
Original commit files touched by this commit Revision:499638  6.8.1.20190412_1
gerald search for other commits by this committer
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
13 Apr 2019 23:55:33
Original commit files touched by this commit Revision:498863  6.8.1.20190412
yuri search for other commits by this committer
science/nwchem: Update 6.8.1.20190403 -> 6.8.1.20190412
06 Apr 2019 03:48:42
Original commit files touched by this commit Revision:498049  6.8.1.20190403
yuri search for other commits by this committer
science/nwchem: Update 6.8.1.20190319 -> 6.8.1.20190403
19 Mar 2019 23:18:35
Original commit files touched by this commit Revision:496298  6.8.1.20190319
yuri search for other commits by this committer
science/nwchem: Update 6.8.1.20190314 -> 6.8.1.20190319

Add 'test' target.
17 Mar 2019 01:35:31
Original commit files touched by this commit Revision:496012  6.8.1.20190314
yuri search for other commits by this committer
science/nwchem: 6.8.1.20190222 (d8ac0a182) -> 6.8.1.20190314 (b959e5ee0)
26 Feb 2019 08:34:30
Original commit files touched by this commit Revision:493946  6.8.1.20190222
yuri search for other commits by this committer
science/nwchem: Update 6.8.1.20190125 -> 6.8.1.20190222

Enable USES=perl5 because otherwise the executable is broken.
26 Jan 2019 22:00:11
Original commit files touched by this commit Revision:491314  6.8.1.20190125_1
yuri search for other commits by this committer
New port: science/nwchem-data: Data for NWChem, the computational chemistry
software

Split out data from science/nwchem to facilitate flavor creation there.
26 Jan 2019 20:59:45
Original commit files touched by this commit Revision:491313  6.8.1.20190125
yuri search for other commits by this committer
science/nwchem: Update 6.8.1.20181107 -> 6.8.1.20190125
12 Dec 2018 01:35:36
Original commit files touched by this commit Revision:487272  6.8.1.20181107_1
gerald search for other commits by this committer
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
07 Dec 2018 00:41:36
Original commit files touched by this commit Revision:486816  6.8.1.20181107
yuri search for other commits by this committer
science/nwchem: fix build on powerpc64

PR:		233838
Submitted by:	Piotr Kubaj <pkubaj@anongoth.pl>
10 Nov 2018 08:01:16
Original commit files touched by this commit Revision:484592  6.8.1.20181107
yuri search for other commits by this committer
science/nwchem: Fix build on 32-bit systems

It requires perl on 32-bit systems, and requires gfortran command alias.
08 Nov 2018 22:41:50
Original commit files touched by this commit Revision:484483  6.8.1.20181107
yuri search for other commits by this committer
science/nwchem: Unbreak on i386: use NWCHEM_TARGET=LINUX on 32-bit architectures

Based on the advise of the upstream devs.
08 Nov 2018 06:29:13
Original commit files touched by this commit Revision:484428  6.8.1.20181107
yuri search for other commits by this committer
science/nwchem: Update to the latest revision: 6.8.1-release-144 ->
6.8.1.20181107
09 Oct 2018 01:28:07
Original commit files touched by this commit Revision:481591  6.8.1.r.144
yuri search for other commits by this committer
science/nwchem: Update 6.8.1-release-94 -> 6.8.1-release-144

They fixed the bug that external LDFLAGS weren't used.
06 Oct 2018 04:12:12
Original commit files touched by this commit Revision:481313  6.8.1.r.94_5
yuri search for other commits by this committer
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.
22 Sep 2018 16:36:38
Original commit files touched by this commit Revision:480395  6.8.1.r.94_4
yuri search for other commits by this committer
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
01 Sep 2018 18:39:48
Original commit files touched by this commit Revision:478714  6.8.1.r.94_3
yuri search for other commits by this committer
science/nwchem: Add build-time python dependency
25 Aug 2018 06:36:26
Original commit files touched by this commit Revision:478004  6.8.1.r.94_2
yuri search for other commits by this committer
science/nwchem: Add forgotten files
24 Aug 2018 08:05:04
Original commit files touched by this commit Revision:477946  6.8.1.r.94_2
yuri search for other commits by this committer
science/nwchem: Add additional build steps and environment variables

Otherwise the binary fails for some testcases.

Reported by:	upstream maintainer, user edoapra on github
23 Aug 2018 22:10:11
Original commit files touched by this commit Revision:477929  6.8.1.r.94_1
yuri search for other commits by this committer
science/nwchem: Fix the mistake in handling the config file
23 Aug 2018 22:01:26
Original commit files touched by this commit Revision:477928  6.8.1.r.94
yuri search for other commits by this committer
science/nwchem: Fix typo
23 Aug 2018 22:00:33
Original commit files touched by this commit Revision:477927  6.8.1.r.94
yuri search for other commits by this committer
New port: science/nwchem: High-performance computational chemistry sotware

Number of commits found: 36