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Port details
nwchem High-performance computational chemistry software
6.8.1.20190820 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 6.8.1.20190606Version 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: 2019-08-21 06:43:55
SVN Revision: 509490
License: ECL20
Description:
SVNWeb : Homepage
pkg-plist: as obtained via: make generate-plist
Expand this list (5 items)
  1. bin/nwchem
  2. etc/nwchemrc
  3. /usr/local/share/licenses/nwchem-6.8.1.20190820/catalog.mk
  4. /usr/local/share/licenses/nwchem-6.8.1.20190820/LICENSE
  5. /usr/local/share/licenses/nwchem-6.8.1.20190820/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: pkg install nwchem
PKGNAME: nwchem
Flavors: there is no flavor information for this port.
distinfo:

Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. bash : shells/bash
  2. gfortran9 : lang/gcc9
  3. gmake : devel/gmake
  4. as : devel/binutils
  5. perl5>=5.30.r1<5.31 : lang/perl5.30
Runtime dependencies:
  1. nwchem-data>0 : science/nwchem-data
  2. gfortran9 : lang/gcc9
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

USES:

Master Sites:
  1. https://codeload.github.com/nwchemgit/nwchem/tar.gz/master-oct22_2018-351-g2450e37ef?dummy=/

Number of commits found: 28

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
21 Aug 2019 05:43:55
Original commit files touched by this commit  6.8.1.20190820
Revision:509490
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  6.8.1.20190816
Revision:509140
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  6.8.1.20190809
Revision:508694
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  6.8.1.20190606_1
Revision:507372
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  6.8.1.20190606
Revision:503712
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  6.8.1.20190509
Revision:501217
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  6.8.1.20190412_1
Revision:499638
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  6.8.1.20190412
Revision:498863
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  6.8.1.20190403
Revision:498049
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  6.8.1.20190319
Revision:496298
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  6.8.1.20190314
Revision:496012
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  6.8.1.20190222
Revision:493946
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  6.8.1.20190125_1
Revision:491314
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  6.8.1.20190125
Revision:491313
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  6.8.1.20181107_1
Revision:487272
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  6.8.1.20181107
Revision:486816
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  6.8.1.20181107
Revision:484592
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  6.8.1.20181107
Revision:484483
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  6.8.1.20181107
Revision:484428
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  6.8.1.r.144
Revision:481591
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  6.8.1.r.94_5
Revision:481313
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  6.8.1.r.94_4
Revision:480395
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  6.8.1.r.94_3
Revision:478714
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  6.8.1.r.94_2
Revision:478004
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  6.8.1.r.94_2
Revision:477946
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  6.8.1.r.94_1
Revision:477929
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  6.8.1.r.94
Revision:477928
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  6.8.1.r.94
Revision:477927
yuri search for other commits by this committer
New port: science/nwchem: High-performance computational chemistry sotware

Number of commits found: 28

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