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* One more small cleanup, forgotten yesterday.Mathieu Arnold2021-04-071-1/+0
| | | | Reported by: lwhsu
* Remove # $FreeBSD$ from Makefiles.Mathieu Arnold2021-04-061-1/+0
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* science/nwchem: Update 7.0.1 -> 7.0.2Yuri Victorovich2020-10-153-5/+5
| | | | | | | Reported by: portscout Notes: svn path=/head/; revision=552386
* science/nwchem: Update 7.0.0 -> 7.0.1Yuri Victorovich2020-10-094-22/+9
| | | | | | | | | Also update WWW. Reported by: portscout Notes: svn path=/head/; revision=551818
* science/nwchem: Update to 7.0.0-releaseYuri Victorovich2020-05-072-4/+5
| | | | Notes: svn path=/head/; revision=534251
* science/nwchem: Update 6.8.1.20190820 -> 7.0.0-beta1Yuri Victorovich2019-11-233-11/+45
| | | | Notes: svn path=/head/; revision=518260
* science/nwchem: Update 6.8.1.20190816 (b8ef5a23b) -> 6.8.1.20190820 (2450e37ef)Yuri Victorovich2019-08-212-5/+5
| | | | | | | This fixes the i386 build. Notes: svn path=/head/; revision=509490
* science/nwchem: 6.8.1.20190809 (81507e607) -> 6.8.1.20190816 (b8ef5a23b)Yuri Victorovich2019-08-172-5/+5
| | | | Notes: svn path=/head/; revision=509140
* science/nwchem: Update 6.8.1.20190606 -> 6.8.1.20190809Yuri Victorovich2019-08-112-6/+5
| | | | Notes: svn path=/head/; revision=508694
* Bump PORTREVISION for ports depending on the canonical version of GCCGerald Pfeifer2019-07-261-0/+1
| | | | | | | | | | | | | | | | | | 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 Notes: svn path=/head/; revision=507372
* science/nwchem: Update 6.8.1.20190509 -> 6.8.1.20190606Yuri Victorovich2019-06-082-6/+6
| | | | Notes: svn path=/head/; revision=503712
* science/nwchem: Update 6.8.1.20190412 -> 6.8.1.20190509Yuri Victorovich2019-05-112-6/+5
| | | | Notes: svn path=/head/; revision=501217
* Related to revision 499061 bump ports with USES=fortran to have themGerald Pfeifer2019-04-221-0/+1
| | | | | | | | | | benefit from the improved situation where libgcc_s is only used when absolutely necessary. Suggested by: tijl Notes: svn path=/head/; revision=499638
* science/nwchem: Update 6.8.1.20190403 -> 6.8.1.20190412Yuri Victorovich2019-04-132-5/+5
| | | | Notes: svn path=/head/; revision=498863
* science/nwchem: Update 6.8.1.20190319 -> 6.8.1.20190403Yuri Victorovich2019-04-062-5/+5
| | | | Notes: svn path=/head/; revision=498049
* science/nwchem: Update 6.8.1.20190314 -> 6.8.1.20190319Yuri Victorovich2019-03-192-5/+8
| | | | | | | Add 'test' target. Notes: svn path=/head/; revision=496298
* science/nwchem: 6.8.1.20190222 (d8ac0a182) -> 6.8.1.20190314 (b959e5ee0)Yuri Victorovich2019-03-172-5/+5
| | | | Notes: svn path=/head/; revision=496012
* science/nwchem: Update 6.8.1.20190125 -> 6.8.1.20190222Yuri Victorovich2019-02-262-7/+6
| | | | | | | Enable USES=perl5 because otherwise the executable is broken. Notes: svn path=/head/; revision=493946
* New port: science/nwchem-data: Data for NWChem, the computational chemistry ↵Yuri Victorovich2019-01-262-1445/+4
| | | | | | | | | software Split out data from science/nwchem to facilitate flavor creation there. Notes: svn path=/head/; revision=491314
* science/nwchem: Update 6.8.1.20181107 -> 6.8.1.20190125Yuri Victorovich2019-01-263-11/+6
| | | | Notes: svn path=/head/; revision=491313
* Bump PORTREVISION for ports depending on the canonical version of GCCGerald Pfeifer2018-12-121-0/+1
| | | | | | | | | | | | | | | | | | 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 Notes: svn path=/head/; revision=487272
* science/nwchem: fix build on powerpc64Yuri Victorovich2018-12-072-1/+6
| | | | | | | | PR: 233838 Submitted by: Piotr Kubaj <pkubaj@anongoth.pl> Notes: svn path=/head/; revision=486816
* science/nwchem: Fix build on 32-bit systemsYuri Victorovich2018-11-101-3/+3
| | | | | | | It requires perl on 32-bit systems, and requires gfortran command alias. Notes: svn path=/head/; revision=484592
* science/nwchem: Unbreak on i386: use NWCHEM_TARGET=LINUX on 32-bit architecturesYuri Victorovich2018-11-081-3/+2
| | | | | | | Based on the advise of the upstream devs. Notes: svn path=/head/; revision=484483
* science/nwchem: Update to the latest revision: 6.8.1-release-144 -> ↵Yuri Victorovich2018-11-083-5/+6
| | | | | | | 6.8.1.20181107 Notes: svn path=/head/; revision=484428
* science/nwchem: Update 6.8.1-release-94 -> 6.8.1-release-144Yuri Victorovich2018-10-094-13/+6
| | | | | | | They fixed the bug that external LDFLAGS weren't used. Notes: svn path=/head/; revision=481591
* science/nwchem: Remove the wrapper script with LD_PRELOAD, achieve the same ↵Yuri Victorovich2018-10-063-9/+14
| | | | | | | | | by properly passing LDFLAGS to the link command Also remove one unnecessary file that comes with the .orig suffix. Notes: svn path=/head/; revision=481313
* Change 20 ports from net/mpich2 to net/mpichYuri Victorovich2018-09-221-2/+2
| | | | | | | | | | | | | 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 Notes: svn path=/head/; revision=480395
* science/nwchem: Add build-time python dependencyYuri Victorovich2018-09-011-1/+3
| | | | Notes: svn path=/head/; revision=478714
* science/nwchem: Add forgotten filesYuri Victorovich2018-08-253-0/+1461
| | | | Notes: svn path=/head/; revision=478004
* science/nwchem: Add additional build steps and environment variablesYuri Victorovich2018-08-241-2/+8
| | | | | | | | | Otherwise the binary fails for some testcases. Reported by: upstream maintainer, user edoapra on github Notes: svn path=/head/; revision=477946
* science/nwchem: Fix the mistake in handling the config fileYuri Victorovich2018-08-231-5/+2
| | | | Notes: svn path=/head/; revision=477929
* science/nwchem: Fix typoYuri Victorovich2018-08-231-1/+1
| | | | Notes: svn path=/head/; revision=477928
* New port: science/nwchem: High-performance computational chemistry sotwareYuri Victorovich2018-08-233-0/+76
Notes: svn path=/head/; revision=477927
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