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* science/nwchem{,-data}: update 7.3.0 → 7.3.1Yuri Victorovich2025-11-091-2/+2
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* science/nwchem{,-data}: update 7.2.3 → 7.3.0Yuri Victorovich2025-11-031-6/+10
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* */*: bump PORTREVISION to chase blas/lapack, Suitesparse and BLISThierry Thomas2025-01-241-1/+1
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* science/nwchem: Use proper tarballYuri Victorovich2024-09-041-6/+9
| | | | | | The Previous tarball was GitHub's standard tarball and didn't contain some preprocessing done in the release which made NWChem broken.
* science/nwchem{,-data}: update 7.2.2 → 7.2.3Yuri Victorovich2024-08-311-9/+8
| | | | Reported by: portscout
* */*: clean up after swith to cmake:indirectMax Brazhnikov2024-04-111-0/+1
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* */*: convert to cmake:indirectMax Brazhnikov2024-04-111-2/+1
| | | | Convert bunch of ports to USES=cmake:indirect
* science/nwchem: Fix long compilation time by using the upstream hotfix branchYuri Victorovich2024-04-061-0/+2
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* science/nwchem: update 7.2.0 → 7.2.2Yuri Victorovich2024-04-011-9/+19
| | | | Also add BLAS_SIZE_{4,8} options.
* Revert "science/nwchem: Fix extremely slow build time due to gmake-4.4.1 issues"Mathieu Arnold2024-03-301-6/+1
| | | | | | This reverts commit ffac4f7ebb89f9ecd885d633a5a860254040257c. With hat: portmgr
* science/nwchem: Fix extremely slow build time due to gmake-4.4.1 issuesYuri Victorovich2024-03-291-1/+6
| | | | Switched back to gmake-4.3
* */*: chase the upgrade of BLAS / LAPACK to 3.12.0Thierry Thomas2024-01-011-1/+1
| | | | PR: 275860
* */*: bump PORTREVISION after the upgrade of MPICH to 4.1.2Thierry Thomas2023-12-101-1/+1
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* *: Bump PORTREVISIONs for math/mpc update to 1.3.1Gerald Pfeifer2023-04-231-0/+1
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* science/nwchem: Update 7.0.2-20220224 → 7.2.0Yuri Victorovich2023-03-131-7/+7
| | | | Reported by: portscout
* */*: Change DISTVERSION to have a hyphen when it refers to a specific revisionYuri Victorovich2022-12-011-1/+1
| | | | | When DISTVERSION contains the real version and a revision modifier, such modifier should be separated with '-', not '.'
* */*: Update path set in BUILD_DEPENDS for CMakeDaniel Engberg2022-09-091-1/+1
| | | | | | | Commit b23ea4e2d2f51b53d8915fe9fd7b4efbdd575e38 changed its location to devel/cmake-core Approved by: portmgr (blanket)
* Add WWW entries to port MakefilesStefan Eßer2022-09-071-0/+1
| | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | 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. This commit implements such a proposal and moves one of the WWW: entries of each pkg-descr file into the respective port's Makefile. A heuristic attempts to identify the most relevant URL in case there is more than one WWW: entry in some pkg-descr file. URLs that are not moved into the Makefile are prefixed with "See also:" instead of "WWW:" in the pkg-descr files in order to preserve them. There are 1256 ports that had no WWW: entries in pkg-descr files. These ports will not be touched in this commit. The portlint port has been adjusted to expect a WWW entry in each port Makefile, and to flag any remaining "WWW:" lines in pkg-descr files as deprecated. Approved by: portmgr (tcberner)
* science/nwchem: Update 7.0.2.20211110 -> 7.0.2.20220224Yuri Victorovich2022-02-251-3/+3
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* science/nwchem: Update 7.0.2.20211109 -> 7.0.2.20211110Yuri Victorovich2021-11-121-6/+20
| | | | | Add LIBXC option to enable libxc interface. Bundled copy of libxc is used. Some more QA cases are fixed.
* science/nwchem: Update 7.0.2.20211105 -> 7.0.2.20211109Yuri Victorovich2021-11-091-7/+3
| | | | | * the need for shebang fixes is now gone * upstream corrected some QA failures
* science/nwchem: Update 7.0.2 -> 7.0.2.20211105 (current master revision)Yuri Victorovich2021-11-061-3/+9
| | | | | | | | 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.
* science/nwchem: Fix tests by adding relevant shebang fixes and adding ↵Yuri Victorovich2021-11-051-3/+7
| | | | TEST_DEPENDS
* science/nwchem: Add options to choose MPI implementationYuri Victorovich2021-10-301-5/+17
| | | | | | | 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.
* science/nwchem: Add the PYTHON option enabling python syntax in .nw filesYuri Victorovich2021-10-201-0/+8
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* science/nwchem: Mark as broken on aarch64.Mikael Urankar2021-09-261-0/+2
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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 Victorovich2020-10-151-1/+1
| | | | | | | Reported by: portscout Notes: svn path=/head/; revision=552386
* science/nwchem: Update 7.0.0 -> 7.0.1Yuri Victorovich2020-10-091-2/+1
| | | | | | | | | Also update WWW. Reported by: portscout Notes: svn path=/head/; revision=551818
* science/nwchem: Update to 7.0.0-releaseYuri Victorovich2020-05-071-1/+2
| | | | Notes: svn path=/head/; revision=534251
* science/nwchem: Update 6.8.1.20190820 -> 7.0.0-beta1Yuri Victorovich2019-11-231-2/+3
| | | | Notes: svn path=/head/; revision=518260
* science/nwchem: Update 6.8.1.20190816 (b8ef5a23b) -> 6.8.1.20190820 (2450e37ef)Yuri Victorovich2019-08-211-2/+2
| | | | | | | This fixes the i386 build. Notes: svn path=/head/; revision=509490
* science/nwchem: 6.8.1.20190809 (81507e607) -> 6.8.1.20190816 (b8ef5a23b)Yuri Victorovich2019-08-171-2/+2
| | | | Notes: svn path=/head/; revision=509140
* science/nwchem: Update 6.8.1.20190606 -> 6.8.1.20190809Yuri Victorovich2019-08-111-3/+2
| | | | 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 Victorovich2019-06-081-3/+3
| | | | Notes: svn path=/head/; revision=503712
* science/nwchem: Update 6.8.1.20190412 -> 6.8.1.20190509Yuri Victorovich2019-05-111-3/+2
| | | | 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 Victorovich2019-04-131-2/+2
| | | | Notes: svn path=/head/; revision=498863
* science/nwchem: Update 6.8.1.20190319 -> 6.8.1.20190403Yuri Victorovich2019-04-061-2/+2
| | | | Notes: svn path=/head/; revision=498049
* science/nwchem: Update 6.8.1.20190314 -> 6.8.1.20190319Yuri Victorovich2019-03-191-2/+5
| | | | | | | Add 'test' target. Notes: svn path=/head/; revision=496298
* science/nwchem: 6.8.1.20190222 (d8ac0a182) -> 6.8.1.20190314 (b959e5ee0)Yuri Victorovich2019-03-171-2/+2
| | | | Notes: svn path=/head/; revision=496012
* science/nwchem: Update 6.8.1.20190125 -> 6.8.1.20190222Yuri Victorovich2019-02-261-4/+3
| | | | | | | 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 Victorovich2019-01-261-6/+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 Victorovich2019-01-261-6/+2
| | | | 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 Victorovich2018-12-071-0/+3
| | | | | | | | 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
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