diff options
Diffstat (limited to 'science')
83 files changed, 705 insertions, 281 deletions
diff --git a/science/Makefile b/science/Makefile index 49e7fd5df0dc..3e8dbded3d60 100644 --- a/science/Makefile +++ b/science/Makefile @@ -64,6 +64,7 @@ SUBDIR += coordgenlibs SUBDIR += cp2k SUBDIR += cp2k-data + SUBDIR += cpcmx SUBDIR += csvtk SUBDIR += dakota SUBDIR += dalton @@ -210,6 +211,7 @@ SUBDIR += netcdf-fortran SUBDIR += nifticlib SUBDIR += nlcglib + SUBDIR += numsa SUBDIR += nwchem SUBDIR += nwchem-data SUBDIR += ocean @@ -416,6 +418,7 @@ SUBDIR += py-pyphot SUBDIR += py-pyprecice SUBDIR += py-pyqubo + SUBDIR += py-pysal SUBDIR += py-pyscf SUBDIR += py-pyteomics SUBDIR += py-qcelemental diff --git a/science/agrum/Makefile b/science/agrum/Makefile index 761cac949744..d70ab19ce63e 100644 --- a/science/agrum/Makefile +++ b/science/agrum/Makefile @@ -1,5 +1,5 @@ PORTNAME= agrum -DISTVERSION= 2.2.1 +DISTVERSION= 2.3.0 CATEGORIES= science math MAINTAINER= yuri@FreeBSD.org @@ -20,7 +20,7 @@ LLD_UNSAFE= yes USE_GITLAB= yes GL_ACCOUNT= agrumery GL_PROJECT= aGrUM -GL_TAGNAME= 40993102 +GL_TAGNAME= 50ed291c SHEBANG_FILES= act @@ -60,6 +60,6 @@ do-test: @cd ${WRKSRC} && \ ${SETENV} ${MAKE_ENV} ./act test release agrum -t all -# tests as of 2.2.1: Failed 0 of 1485 tests +# tests as of 2.3.0: Failed 0 of 1486 tests .include <bsd.port.mk> diff --git a/science/agrum/distinfo b/science/agrum/distinfo index 03113cb380cc..966b46e198de 100644 --- a/science/agrum/distinfo +++ b/science/agrum/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1759029558 -SHA256 (aGrUM-40993102.tar.bz2) = f0a4174d7854ea4e045e79c9c6a85c40f2d017906beca221a95fba3a1f233e08 -SIZE (aGrUM-40993102.tar.bz2) = 21812219 +TIMESTAMP = 1762156368 +SHA256 (aGrUM-50ed291c.tar.bz2) = 3272acabc75dda0ebb5853aaa13553925642402a3a964811c766d6f5b75e8cb0 +SIZE (aGrUM-50ed291c.tar.bz2) = 21811308 diff --git a/science/agrum/pkg-plist b/science/agrum/pkg-plist index bdc68b53969c..cc509992e91b 100644 --- a/science/agrum/pkg-plist +++ b/science/agrum/pkg-plist @@ -1012,6 +1012,31 @@ lib/libagrumMRF.so.%%VERSION%% %%PYTHON_SITELIBDIR%%/pyagrum/ctbn/notebook.py %%PYTHON_SITELIBDIR%%/pyagrum/defaults.ini %%PYTHON_SITELIBDIR%%/pyagrum/deprecated.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_ComputationCausal.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_ComputationConditional.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_ComputationMarginal.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_CustomShapleyCache.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_Explainer.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_Explanation.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_FIFOCache.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_ShallCausalValues.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_ShallConditionalValues.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_ShallMarginalValues.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_ShallValues.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_ShapCausalValues.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_ShapConditionalValues.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_ShapMarginalValues.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_ShapleyValues.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/__init__.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_explGeneralizedMarkovBlanket.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_explIndependenceListForPairs.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/_explInformationGraph.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/notebook/__init__.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/notebook/_bar.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/notebook/_beeswarm.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/notebook/_showShapValues.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/notebook/_waterfall.py +%%PYTHON_SITELIBDIR%%/pyagrum/explain/shapley.py %%PYTHON_SITELIBDIR%%/pyagrum/lib/__init__.py %%PYTHON_SITELIBDIR%%/pyagrum/lib/_colors.py %%PYTHON_SITELIBDIR%%/pyagrum/lib/bn2graph.py @@ -1030,7 +1055,6 @@ lib/libagrumMRF.so.%%VERSION%% %%PYTHON_SITELIBDIR%%/pyagrum/lib/mrf2graph.py %%PYTHON_SITELIBDIR%%/pyagrum/lib/notebook.py %%PYTHON_SITELIBDIR%%/pyagrum/lib/proba_histogram.py -%%PYTHON_SITELIBDIR%%/pyagrum/lib/shapley.py %%PYTHON_SITELIBDIR%%/pyagrum/lib/utils.py %%PYTHON_SITELIBDIR%%/pyagrum/pyagrum.py %%PYTHON_SITELIBDIR%%/pyagrum/skbn/_MBCalcul.py diff --git a/science/bout++/Makefile b/science/bout++/Makefile index 2e49f217994d..88dce44c18f9 100644 --- a/science/bout++/Makefile +++ b/science/bout++/Makefile @@ -1,7 +1,7 @@ PORTNAME= bout++ DISTVERSIONPREFIX= v DISTVERSION= 5.1.1 -PORTREVISION= 4 +PORTREVISION= 5 CATEGORIES= science math # physics MAINTAINER= yuri@FreeBSD.org diff --git a/science/cantera/Makefile b/science/cantera/Makefile index aea50ad6e4a7..bb99d1558988 100644 --- a/science/cantera/Makefile +++ b/science/cantera/Makefile @@ -1,7 +1,7 @@ PORTNAME= cantera DISTVERSIONPREFIX= v DISTVERSION= 3.1.0 -PORTREVISION= 3 +PORTREVISION= 4 CATEGORIES= science # chemistry physics MAINTAINER= yuri@FreeBSD.org diff --git a/science/chemicalfun/Makefile b/science/chemicalfun/Makefile index 9b3afed93586..482c69a62961 100644 --- a/science/chemicalfun/Makefile +++ b/science/chemicalfun/Makefile @@ -1,6 +1,6 @@ PORTNAME= chemicalfun DISTVERSION= 0.1.8 -PORTREVISION= 3 +PORTREVISION= 4 CATEGORIES= science # chemistry MASTER_SITES= https://bitbucket.org/${BB_ACCOUNT}/${PORTNAME}/get/${BB_COMMIT}${EXTRACT_SUFX}?dummy=/:src DISTFILES= ${PORTNAME}-${DISTVERSION}${EXTRACT_SUFX}:src diff --git a/science/chrono/Makefile b/science/chrono/Makefile index c54abe30bb4d..4904d3e9bb73 100644 --- a/science/chrono/Makefile +++ b/science/chrono/Makefile @@ -1,6 +1,6 @@ PORTNAME= chrono DISTVERSION= 9.0.1 -PORTREVISION= 2 +PORTREVISION= 3 CATEGORIES= science devel PKGNAMESUFFIX= -physics-simulation-engine diff --git a/science/cpcmx/Makefile b/science/cpcmx/Makefile new file mode 100644 index 000000000000..d6d2b20459b5 --- /dev/null +++ b/science/cpcmx/Makefile @@ -0,0 +1,34 @@ +PORTNAME= cpcmx +DISTVERSION= 1.1.0 +CATEGORIES= science # chemistry +MASTER_SITES= https://github.com/grimme-lab/CPCM-X/releases/download/v${DISTVERSION}/ +DISTNAME= cpx-${DISTVERSION} + +MAINTAINER= alven@FreeBSD.org +COMMENT= Extended conductor-like polarizable continuum solvation model +WWW= https://github.com/grimme-lab/CPCM-X/ + +LICENSE= LGPL3+ +LICENSE_FILE= ${WRKSRC}/LICENSE + +LIB_DEPENDS= libmctc-lib.so:science/mctc-lib \ + libnumsa.so:science/numsa \ + libtoml-f.so:textproc/toml-f +TEST_DEPENDS= test-drive>0:devel/test-drive + +USES= blaslapack cmake fortran tar:xz +USE_LDCONFIG= yes + +CMAKE_ON= BUILD_SHARED_LIBS + +TEST_TARGET= test + +# Remove bundled libraries +post-extract: + ${RM} -r ${WRKSRC}/subprojects + +post-patch: # same as https://github.com/grimme-lab/mctc-lib/pull/55 + @${REINPLACE_CMD} -e 's|$${CMAKE_Fortran_COMPILER_ID}-$${CMAKE_Fortran_COMPILER_VERSION}||' \ + ${WRKSRC}/config/CMakeLists.txt + +.include <bsd.port.mk> diff --git a/science/cpcmx/distinfo b/science/cpcmx/distinfo new file mode 100644 index 000000000000..ba586f9900e5 --- /dev/null +++ b/science/cpcmx/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1762129285 +SHA256 (cpx-1.1.0.tar.xz) = 255dfa9b70c41580163fa3636125a0103c3b553c52fc8558d3a63f4654cc41c1 +SIZE (cpx-1.1.0.tar.xz) = 13048668 diff --git a/science/cpcmx/files/patch-CMakeLists.txt b/science/cpcmx/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..cda652ab3ede --- /dev/null +++ b/science/cpcmx/files/patch-CMakeLists.txt @@ -0,0 +1,10 @@ +--- CMakeLists.txt.orig 2025-03-13 13:29:31 UTC ++++ CMakeLists.txt +@@ -120,5 +120,7 @@ install( + ) + + # add the testsuite ++if (BUILD_TESTING) + enable_testing() + add_subdirectory("test") ++endif() diff --git a/science/cpcmx/files/patch-config_CMakeLists.txt b/science/cpcmx/files/patch-config_CMakeLists.txt new file mode 100644 index 000000000000..fa284074452a --- /dev/null +++ b/science/cpcmx/files/patch-config_CMakeLists.txt @@ -0,0 +1,11 @@ +--- config/CMakeLists.txt.orig 2025-03-13 13:29:31 UTC ++++ config/CMakeLists.txt +@@ -14,7 +14,7 @@ + # You should have received a copy of the GNU Lesser General Public License + # along with CPCM-X. If not, see <https://www.gnu.org/licenses/>. + +-if(NOT DEFINED "${PROJECT_NAME}-dependeny-method") ++if(NOT DEFINED "${PROJECT_NAME}-dependency-method") + set( + "${PROJECT_NAME}-dependency-method" + "subproject" "cmake" "pkgconf" "fetch" diff --git a/science/cpcmx/pkg-descr b/science/cpcmx/pkg-descr new file mode 100644 index 000000000000..06664d3f7bb6 --- /dev/null +++ b/science/cpcmx/pkg-descr @@ -0,0 +1,10 @@ +This is an fully Free Software solvation model, based on the original conductor +like screening model for realistic solvation (COSMO-RS) model by Klamt et al. in +combination with the universal solvation model based on solute electron density +(SMD) by Marenich, Cramer and Truhlar. + +While there are also parameters in this repository, that are optimized for +running this library with ORCA and TURBOMOLE, the published version of this +model was built to be run with the semi-empirical GFN2-xTB method. However, the +final goal of this project is to deliver a robust Free Software solvation +framework, which can be reparametrized for the method of choice. diff --git a/science/cpcmx/pkg-plist b/science/cpcmx/pkg-plist new file mode 100644 index 000000000000..a8a105b1f20a --- /dev/null +++ b/science/cpcmx/pkg-plist @@ -0,0 +1,36 @@ +bin/cpx +include/cpcmx/bonding.mod +include/cpcmx/cpx.mod +include/cpcmx/cpx_c_api.mod +include/cpcmx/cpxcalc.mod +include/cpcmx/crs.mod +include/cpcmx/crs_broyden.mod +include/cpcmx/crs_lapack.mod +include/cpcmx/crs_timer.mod +include/cpcmx/data.mod +include/cpcmx/eledata_module.mod +include/cpcmx/element_dict.mod +include/cpcmx/globals.mod +include/cpcmx/initialize_cosmo.mod +include/cpcmx/internaldb.mod +include/cpcmx/isodens.mod +include/cpcmx/pr.mod +include/cpcmx/profile.mod +include/cpcmx/qc_calc.mod +include/cpcmx/sac_mod.mod +include/cpcmx/sdm.mod +include/cpcmx/sigma_av.mod +include/cpcmx/sort.mod +include/cpcmx/type.mod +lib/cmake/cpcmx/Findmctc-lib.cmake +lib/cmake/cpcmx/Findnumsa.cmake +lib/cmake/cpcmx/Findtest-drive.cmake +lib/cmake/cpcmx/Findtoml-f.cmake +lib/cmake/cpcmx/cpcm-x-utils.cmake +lib/cmake/cpcmx/cpcmx-config-version.cmake +lib/cmake/cpcmx/cpcmx-config.cmake +lib/cmake/cpcmx/cpcmx-targets-%%CMAKE_BUILD_TYPE%%.cmake +lib/cmake/cpcmx/cpcmx-targets.cmake +lib/libcpcmx.so +lib/libcpcmx.so.1 +lib/libcpcmx.so.1.1.0 diff --git a/science/csvtk/Makefile b/science/csvtk/Makefile index 230527ca7a16..de62272c0764 100644 --- a/science/csvtk/Makefile +++ b/science/csvtk/Makefile @@ -1,6 +1,7 @@ PORTNAME= csvtk DISTVERSIONPREFIX= v DISTVERSION= 0.35.0 +PORTREVISION= 1 CATEGORIES= science MAINTAINER= jwb@FreeBSD.org diff --git a/science/dftd4/Makefile b/science/dftd4/Makefile index 7a1fea532da5..aa8e5fc6d68f 100644 --- a/science/dftd4/Makefile +++ b/science/dftd4/Makefile @@ -1,12 +1,13 @@ PORTNAME= dftd4 DISTVERSIONPREFIX= v -DISTVERSION= 3.7.0 -PORTREVISION= 1 +DISTVERSION= 3.7.0-31 +DISTVERSIONSUFFIX= -g476e6be CATEGORIES= science # chemistry MAINTAINER= yuri@FreeBSD.org COMMENT= Atomic-charge dependent london dispersion correction computation -WWW= https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dftd4/ +WWW= https://dftd4.readthedocs.io/en/latest/ \ + https://github.com/dftd4/dftd4 LICENSE= GPLv3 LICENSE_FILE= ${WRKSRC}/COPYING diff --git a/science/dftd4/distinfo b/science/dftd4/distinfo index 3924901dc8cd..0274ee6407a9 100644 --- a/science/dftd4/distinfo +++ b/science/dftd4/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1725080870 -SHA256 (dftd4-dftd4-v3.7.0_GH0.tar.gz) = f00b244759eff2c4f54b80a40673440ce951b6ddfa5eee1f46124297e056f69c -SIZE (dftd4-dftd4-v3.7.0_GH0.tar.gz) = 388657 +TIMESTAMP = 1762271663 +SHA256 (dftd4-dftd4-v3.7.0-31-g476e6be_GH0.tar.gz) = 6f70d17299963d51b59ae79372a7a01caf896a6103ccf636cfdc87465eb47971 +SIZE (dftd4-dftd4-v3.7.0-31-g476e6be_GH0.tar.gz) = 466471 diff --git a/science/dftd4/pkg-plist b/science/dftd4/pkg-plist index 5560af8233bf..35758c3ce35d 100644 --- a/science/dftd4/pkg-plist +++ b/science/dftd4/pkg-plist @@ -13,9 +13,14 @@ include/dftd4/dftd4_data_covrad.mod include/dftd4/dftd4_data_en.mod include/dftd4/dftd4_data_hardness.mod include/dftd4/dftd4_data_r4r2.mod +include/dftd4/dftd4_data_wfpair.mod include/dftd4/dftd4_data_zeff.mod include/dftd4/dftd4_disp.mod include/dftd4/dftd4_model.mod +include/dftd4/dftd4_model_d4.mod +include/dftd4/dftd4_model_d4s.mod +include/dftd4/dftd4_model_type.mod +include/dftd4/dftd4_model_utils.mod include/dftd4/dftd4_ncoord.mod include/dftd4/dftd4_numdiff.mod include/dftd4/dftd4_output.mod diff --git a/science/gramps/Makefile b/science/gramps/Makefile index be05bc98c53f..3e73bcd1d1cb 100644 --- a/science/gramps/Makefile +++ b/science/gramps/Makefile @@ -1,5 +1,5 @@ PORTNAME= gramps -DISTVERSION= 6.0.5 +DISTVERSION= 6.0.6 CATEGORIES= science gnome python MASTER_SITES= PYPI diff --git a/science/gramps/distinfo b/science/gramps/distinfo index 3e0a307bfe15..bb94a14bcaf8 100644 --- a/science/gramps/distinfo +++ b/science/gramps/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1757244514 -SHA256 (gramps-6.0.5.tar.gz) = 2160e04ec7033838e48fe3c68cfd4f383bec4e6f5398e207250b76687923e2dc -SIZE (gramps-6.0.5.tar.gz) = 22268263 +TIMESTAMP = 1762683414 +SHA256 (gramps-6.0.6.tar.gz) = 01ac3f4d00dec92398f3d3fbc64ad9f76f5c670037aa220da4c091192d4f1c97 +SIZE (gramps-6.0.6.tar.gz) = 22442896 diff --git a/science/helfem/Makefile b/science/helfem/Makefile index e468518af7f5..464b6053adcb 100644 --- a/science/helfem/Makefile +++ b/science/helfem/Makefile @@ -1,11 +1,7 @@ PORTNAME= helfem -DISTVERSION= g20210912 -PORTREVISION= 10 +DISTVERSION= g20251026 CATEGORIES= science # chemistry -PATCH_SITES= https://github.com/${GH_ACCOUNT}/${GH_PROJECT}/commit/ -PATCHFILES= 4c0196c3ef3f254a22030eda787105c8a48df919.patch:-p1 # https://github.com/susilehtola/HelFEM/pull/7 - MAINTAINER= yuri@FreeBSD.org COMMENT= Finite element methods for electronic structure calculations WWW= https://github.com/susilehtola/HelFEM @@ -20,11 +16,12 @@ LIB_DEPENDS= libarmadillo.so:math/armadillo \ libxc.so:science/libxc USES= cmake fortran +USE_CXXSTD= c++14 USE_GITHUB= yes GH_ACCOUNT= susilehtola GH_PROJECT= HelFEM -GH_TAGNAME= 21461e9 +GH_TAGNAME= ca3fa54 CMAKE_ON= HELFEM_FIND_DEPS BUILD_SHARED_LIBS diff --git a/science/helfem/distinfo b/science/helfem/distinfo index dced120724b0..2156b0c12092 100644 --- a/science/helfem/distinfo +++ b/science/helfem/distinfo @@ -1,5 +1,3 @@ -TIMESTAMP = 1656098405 -SHA256 (susilehtola-HelFEM-g20210912-21461e9_GH0.tar.gz) = 08dde1f20ff741ca0befbc0472b0264f48be82e083fb4dd34927ef9cd7bffca6 -SIZE (susilehtola-HelFEM-g20210912-21461e9_GH0.tar.gz) = 1020779 -SHA256 (4c0196c3ef3f254a22030eda787105c8a48df919.patch) = 349f730515667da1a85d8646d282208ee26dc3c93a5fd0468dab06ad727593fc -SIZE (4c0196c3ef3f254a22030eda787105c8a48df919.patch) = 573 +TIMESTAMP = 1762390738 +SHA256 (susilehtola-HelFEM-g20251026-ca3fa54_GH0.tar.gz) = 0cc795fc23df945eeb9ca284cdb8ac04a569093775721d47918f4808bb3e3269 +SIZE (susilehtola-HelFEM-g20251026-ca3fa54_GH0.tar.gz) = 1053211 diff --git a/science/helfem/files/patch-CMakeLists.txt b/science/helfem/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..0a3cbc833542 --- /dev/null +++ b/science/helfem/files/patch-CMakeLists.txt @@ -0,0 +1,11 @@ +--- CMakeLists.txt.orig 2025-11-06 01:10:35 UTC ++++ CMakeLists.txt +@@ -1,7 +1,7 @@ project (helfem CXX Fortran) + # CMake project file for HelFEM + cmake_minimum_required (VERSION 3.5) + project (helfem CXX Fortran) +-set(CMAKE_CXX_STANDARD 11) ++set(CMAKE_CXX_STANDARD 14) + + # Ensure we are building out-of-source so that the tests work (issue 120) + get_filename_component(srcdir "${CMAKE_SOURCE_DIR}" REALPATH) diff --git a/science/helfem/files/patch-src_general_dftfuncs.cpp b/science/helfem/files/patch-src_general_dftfuncs.cpp deleted file mode 100644 index 999399167b70..000000000000 --- a/science/helfem/files/patch-src_general_dftfuncs.cpp +++ /dev/null @@ -1,38 +0,0 @@ ---- src/general/dftfuncs.cpp.orig 2021-09-12 09:32:14 UTC -+++ src/general/dftfuncs.cpp -@@ -388,7 +388,7 @@ double exact_exchange(int func_id) { - throw std::runtime_error(oss.str()); - } - --#if XC_MAJOR_VERSION < 6 -+#if XC_MAJOR_VERSION < 7 - switch(func.info->family) - { - #ifdef XC_FAMILY_HYB_LDA -@@ -431,7 +431,7 @@ bool is_supported(int func_id) { - throw std::runtime_error(oss.str()); - } - // Get flag --#if XC_MAJOR_VERSION >= 6 -+#if XC_MAJOR_VERSION > 6 - switch(xc_hyb_type(&func)) { - case(XC_HYB_SEMILOCAL): - case(XC_HYB_HYBRID): -@@ -463,7 +463,7 @@ void is_range_separated(int func_id, bool & erf, bool - throw std::runtime_error(oss.str()); - } - // Get flag --#if XC_MAJOR_VERSION < 6 -+#if XC_MAJOR_VERSION < 7 - erf=(func.info->flags & XC_FLAGS_HYB_CAM) || (func.info->flags & XC_FLAGS_HYB_LC); - yukawa=(func.info->flags & XC_FLAGS_HYB_CAMY) || (func.info->flags & XC_FLAGS_HYB_LCY); - #else -@@ -507,7 +507,7 @@ void range_separation(int func_id, double & omega, dou - throw std::runtime_error(oss.str()); - } - --#if XC_MAJOR_VERSION >= 6 -+#if XC_MAJOR_VERSION > 6 - switch(xc_hyb_type(&func)) { - case(XC_HYB_SEMILOCAL): - break; diff --git a/science/helfem/pkg-plist b/science/helfem/pkg-plist index 115cfa74521a..aab99275cf9c 100644 --- a/science/helfem/pkg-plist +++ b/science/helfem/pkg-plist @@ -3,14 +3,15 @@ bin/diatomic bin/diatomic_cbasis bin/diatomic_cpl bin/gensap -bin/libhelfem-common.so -bin/liblegendre.so -include/helfem.h -include/helfem/GaussianNucleus.h -include/helfem/HollowNucleus.h -include/helfem/ModelPotential.h -include/helfem/PointNucleus.h -include/helfem/PolynomialBasis.h -include/helfem/RadialBasis.h -include/helfem/SphericalNucleus.h +include/FiniteElementBasis.h +include/GaussianNucleus.h +include/HollowNucleus.h +include/ModelPotential.h +include/PointNucleus.h +include/PolynomialBasis.h +include/RadialBasis.h +include/RegularizedNucleus.h +include/SphericalNucleus.h +lib/libhelfem-common.so lib/libhelfem.so +lib/liblegendre.so diff --git a/science/highfive/Makefile b/science/highfive/Makefile index 2dcc0c740d0c..7eab1f11d288 100644 --- a/science/highfive/Makefile +++ b/science/highfive/Makefile @@ -1,11 +1,12 @@ PORTNAME= highfive DISTVERSIONPREFIX= v -DISTVERSION= 2.10.1 +DISTVERSION= 3.2.0 CATEGORIES= science devel MAINTAINER= yuri@FreeBSD.org COMMENT= Header-only C++ HDF5 interface -WWW= https://github.com/BlueBrain/HighFive +WWW= https://highfive-devs.github.io/highfive/ \ + https://github.com/highfive-devs/highfive LICENSE= BSL LICENSE_FILE= ${WRKSRC}/LICENSE @@ -16,9 +17,9 @@ RUN_DEPENDS= ${LOCALBASE}/include/boost/multi_array.hpp:devel/boost-libs \ TEST_DEPENDS= catch2>0:devel/catch2 USES= cmake eigen:3,run + USE_GITHUB= yes -GH_ACCOUNT= BlueBrain -GH_PROJECT= HighFive +GH_ACCOUNT= highfive-devs CMAKE_OFF= HIGHFIVE_USE_BOOST HIGHFIVE_UNIT_TESTS HIGHFIVE_EXAMPLES @@ -31,4 +32,6 @@ do-test: # one test fails, see https://github.com/BlueBrain/HighFive/issues/634 ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} ${ALL_TARGET} && \ ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} test +# tests as of 3.2.0: 99% tests passed, 3 tests failed out of 278, skipped tests are reported as failed, see https://github.com/highfive-devs/highfive/issues/88 + .include <bsd.port.mk> diff --git a/science/highfive/distinfo b/science/highfive/distinfo index f65f182a8eae..b7311dead1bf 100644 --- a/science/highfive/distinfo +++ b/science/highfive/distinfo @@ -1,3 +1,5 @@ -TIMESTAMP = 1733388367 -SHA256 (BlueBrain-HighFive-v2.10.1_GH0.tar.gz) = 60d66ba1315730494470afaf402bb40300a39eb6ef3b9d67263335a236069cce -SIZE (BlueBrain-HighFive-v2.10.1_GH0.tar.gz) = 559344 +TIMESTAMP = 1762679687 +SHA256 (highfive-devs-highfive-v3.2.0_GH0.tar.gz) = 01ea2eed7dbce1cf5dfff59476cfa113a7822b641aecbd99c674592fe7a4e630 +SIZE (highfive-devs-highfive-v3.2.0_GH0.tar.gz) = 216218 +SHA256 (catchorg-catch2-fa43b77_GH0.tar.gz) = ec3b3ca270338c35dfed8673050c159476b85c6f788776cbdbde281adb682d04 +SIZE (catchorg-catch2-fa43b77_GH0.tar.gz) = 1193121 diff --git a/science/highfive/files/patch-CMakeLists.txt b/science/highfive/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..e93ed5c9bef1 --- /dev/null +++ b/science/highfive/files/patch-CMakeLists.txt @@ -0,0 +1,12 @@ +--- CMakeLists.txt.orig 2025-11-09 09:21:35 UTC ++++ CMakeLists.txt +@@ -180,7 +180,8 @@ if(HIGHFIVE_UNIT_TESTS) + endif() + + if(HIGHFIVE_UNIT_TESTS) +- add_subdirectory(deps/catch2 EXCLUDE_FROM_ALL) ++ #add_subdirectory(deps/catch2 EXCLUDE_FROM_ALL) ++ find_package(Catch2 REQUIRED) + list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/deps/catch2/contrib) + enable_testing() + add_subdirectory(tests/unit) diff --git a/science/highfive/pkg-plist b/science/highfive/pkg-plist index 648733c11d9b..f13fd6b2bdc2 100644 --- a/science/highfive/pkg-plist +++ b/science/highfive/pkg-plist @@ -5,7 +5,6 @@ include/highfive/H5DataType.hpp include/highfive/H5Easy.hpp include/highfive/H5Exception.hpp include/highfive/H5File.hpp -include/highfive/H5FileDriver.hpp include/highfive/H5Group.hpp include/highfive/H5Object.hpp include/highfive/H5PropertyList.hpp @@ -21,7 +20,6 @@ include/highfive/bits/H5DataSet_misc.hpp include/highfive/bits/H5DataType_misc.hpp include/highfive/bits/H5Dataspace_misc.hpp include/highfive/bits/H5Exception_misc.hpp -include/highfive/bits/H5FileDriver_misc.hpp include/highfive/bits/H5File_misc.hpp include/highfive/bits/H5Friends.hpp include/highfive/bits/H5Inspector_decl.hpp @@ -40,6 +38,9 @@ include/highfive/bits/H5Slice_traits.hpp include/highfive/bits/H5Slice_traits_misc.hpp include/highfive/bits/H5Utils.hpp include/highfive/bits/H5_definitions.hpp +include/highfive/bits/assert_compatible_spaces.hpp +include/highfive/bits/compute_total_size.hpp +include/highfive/bits/convert_size_vector.hpp include/highfive/bits/h5_wrapper.hpp include/highfive/bits/h5a_wrapper.hpp include/highfive/bits/h5d_wrapper.hpp @@ -53,19 +54,25 @@ include/highfive/bits/h5p_wrapper.hpp include/highfive/bits/h5r_wrapper.hpp include/highfive/bits/h5s_wrapper.hpp include/highfive/bits/h5t_wrapper.hpp +include/highfive/bits/inspector_stl_span_misc.hpp +include/highfive/bits/squeeze.hpp include/highfive/bits/string_padding.hpp +include/highfive/bits/xtensor_header_version.hpp include/highfive/boost.hpp +include/highfive/boost_multi_array.hpp +include/highfive/boost_span.hpp +include/highfive/boost_ublas.hpp include/highfive/eigen.hpp +include/highfive/experimental/opencv.hpp include/highfive/h5easy_bits/H5Easy_Eigen.hpp include/highfive/h5easy_bits/H5Easy_misc.hpp -include/highfive/h5easy_bits/H5Easy_opencv.hpp include/highfive/h5easy_bits/H5Easy_public.hpp include/highfive/h5easy_bits/H5Easy_scalar.hpp -include/highfive/h5easy_bits/H5Easy_vector.hpp -include/highfive/h5easy_bits/H5Easy_xtensor.hpp +include/highfive/h5easy_bits/default_io_impl.hpp include/highfive/half_float.hpp include/highfive/highfive.hpp -share/HighFive/CMake/HighFiveConfig.cmake -share/HighFive/CMake/HighFiveConfigVersion.cmake -share/HighFive/CMake/HighFiveTargetDeps.cmake -share/HighFive/CMake/HighFiveTargets.cmake +include/highfive/span.hpp +include/highfive/xtensor.hpp +lib/cmake/HighFive/HighFiveConfig.cmake +lib/cmake/HighFive/HighFiveConfigVersion.cmake +lib/cmake/HighFive/HighFiveTargets.cmake diff --git a/science/kalzium/distinfo b/science/kalzium/distinfo index 599d7e0e8674..f93bc65bb23c 100644 --- a/science/kalzium/distinfo +++ b/science/kalzium/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1759875001 -SHA256 (KDE/release-service/25.08.2/kalzium-25.08.2.tar.xz) = 99f1da3eb04aee31b45d928b5dd30a1675dc204194ba643f8973f4ae6fdbcfed -SIZE (KDE/release-service/25.08.2/kalzium-25.08.2.tar.xz) = 22663504 +TIMESTAMP = 1762264756 +SHA256 (KDE/release-service/25.08.3/kalzium-25.08.3.tar.xz) = 36e6c4f46e1a5daaace14ebb5b1f6dac3429ad5df3d4fc1f0adeaec3e28e420b +SIZE (KDE/release-service/25.08.3/kalzium-25.08.3.tar.xz) = 22663696 diff --git a/science/libgridxc/Makefile b/science/libgridxc/Makefile index 009dd21ccb1b..0d6de425b923 100644 --- a/science/libgridxc/Makefile +++ b/science/libgridxc/Makefile @@ -1,6 +1,5 @@ PORTNAME= libgridxc -DISTVERSION= 1.1.0 -PORTREVISION= 2 +DISTVERSION= 2.0.2 CATEGORIES= science MASTER_SITES= https://gitlab.com/siesta-project/libraries/${PORTNAME}/-/archive/${DISTVERSION}/ diff --git a/science/libgridxc/distinfo b/science/libgridxc/distinfo index 38361b759c64..afbbc475003f 100644 --- a/science/libgridxc/distinfo +++ b/science/libgridxc/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1672867830 -SHA256 (libgridxc-1.1.0.tar.gz) = e7883e57a4db2438ee59437740291c06e0cfe1c8ae1901e4001f32312307e46a -SIZE (libgridxc-1.1.0.tar.gz) = 357558 +TIMESTAMP = 1762391721 +SHA256 (libgridxc-2.0.2.tar.gz) = ce7e3de5b1232e63bc953a994f549411edb90c22b22f9b7749d8f2a79d3c1a98 +SIZE (libgridxc-2.0.2.tar.gz) = 360208 diff --git a/science/libgridxc/pkg-plist b/science/libgridxc/pkg-plist index cdef24a1782d..27dcfaea375e 100644 --- a/science/libgridxc/pkg-plist +++ b/science/libgridxc/pkg-plist @@ -37,6 +37,6 @@ lib/cmake/libgridxc/libgridxc-config.cmake lib/cmake/libgridxc/libgridxc-targets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/libgridxc/libgridxc-targets.cmake lib/libgridxc.so -lib/libgridxc.so.1 -lib/libgridxc.so.1.1.0 +lib/libgridxc.so.2 +lib/libgridxc.so.2.0.2 libdata/pkgconfig/libgridxc.pc diff --git a/science/libxc/Makefile b/science/libxc/Makefile index b16e5f32333f..38fa9487e013 100644 --- a/science/libxc/Makefile +++ b/science/libxc/Makefile @@ -2,7 +2,7 @@ PORTNAME= libxc DISTVERSION= 6.2.2 CATEGORIES= science -MAINTAINER= ports@FreeBSD.org +MAINTAINER= yuri@FreeBSD.org COMMENT= Library of exchange-correlation functionals for DFT WWW= https://gitlab.com/libxc/libxc diff --git a/science/mmg/Makefile b/science/mmg/Makefile index a3bf8dc89a09..7c749c173ef0 100644 --- a/science/mmg/Makefile +++ b/science/mmg/Makefile @@ -1,27 +1,28 @@ PORTNAME= mmg DISTVERSIONPREFIX= v -DISTVERSION= 5.7.3 -PORTREVISION= 1 +DISTVERSION= 5.8.0 CATEGORIES= science -MAINTAINER= ports@FreeBSD.org +MAINTAINER= alven@FreeBSD.org COMMENT= Bidimensional and tridimensional remeshing -WWW= https://www.mmgtools.org/ +WWW= https://www.mmgtools.org/ \ + https://github.com/MmgTools/mmg/ -LICENSE= LGPL3 -LICENSE_FILE= ${WRKSRC}/LICENSE +LICENSE= LGPL3+ +LICENSE_FILE= ${WRKSRC}/COPYING.LESSER -LIB_DEPENDS= libscotch.so:cad/scotch \ - libElas.so:science/linearelasticity \ +BUILD_DEPENDS= bash:shells/bash +LIB_DEPENDS= libElas.so:science/linearelasticity \ + libscotch.so:cad/scotch \ libvtksys-${VTK_VER}.so:math/vtk${VTK_VER:R} USES= cmake perl5 shebangfix -USE_PERL5= build -SHEBANG_FILES= scripts/*.pl -USE_LDCONFIG= yes - USE_GITHUB= yes GH_ACCOUNT= MmgTools +USE_LDCONFIG= yes +USE_PERL5= build + +SHEBANG_FILES= scripts/*.pl scripts/*.sh CMAKE_ON= BUILD_SHARED_LIBS diff --git a/science/mmg/distinfo b/science/mmg/distinfo index 8b9062f46ae9..ff7418170732 100644 --- a/science/mmg/distinfo +++ b/science/mmg/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1718986408 -SHA256 (MmgTools-mmg-v5.7.3_GH0.tar.gz) = b0a9c5ad6789df369a68f94295df5b324b6348020b73bcc395d32fdd44abe706 -SIZE (MmgTools-mmg-v5.7.3_GH0.tar.gz) = 9645997 +TIMESTAMP = 1762284434 +SHA256 (MmgTools-mmg-v5.8.0_GH0.tar.gz) = 686eaab84de79c072f3aedf26cd11ced44c84b435d51ce34e016ad203172922f +SIZE (MmgTools-mmg-v5.8.0_GH0.tar.gz) = 9675000 diff --git a/science/mmg/files/patch-CMakeLists.txt b/science/mmg/files/patch-CMakeLists.txt deleted file mode 100644 index c7cb99ce1840..000000000000 --- a/science/mmg/files/patch-CMakeLists.txt +++ /dev/null @@ -1,14 +0,0 @@ ---- CMakeLists.txt.orig 2024-04-25 08:15:24 UTC -+++ CMakeLists.txt -@@ -124,10 +124,7 @@ IF (NOT WIN32 OR MINGW) - IF (NOT WIN32 OR MINGW) - - ADD_CUSTOM_TARGET(GenerateGitHashMmg -- COMMAND ./git_log_mmg.sh ${PROJECT_SOURCE_DIR} ${MMGCOMMON_BINARY_DIR} -- WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}/scripts/ -- COMMENT "Getting git commit hash" -- BYPRODUCTS ${MMGCOMMON_BINARY_DIR}/git_log_mmg.h -+ COMMAND cp ${PROJECT_SOURCE_DIR}/git_log_mmg.h ${MMGCOMMON_BINARY_DIR}/git_log_mmg.h - ) - ENDIF () - diff --git a/science/mmg/files/patch-git__log__mmg.h b/science/mmg/files/patch-git__log__mmg.h deleted file mode 100644 index 4a8ec0ac0b8a..000000000000 --- a/science/mmg/files/patch-git__log__mmg.h +++ /dev/null @@ -1,9 +0,0 @@ ---- git_log_mmg.h.orig 2024-06-23 16:47:08 UTC -+++ git_log_mmg.h -@@ -0,0 +1,6 @@ -+#ifndef _GIT_LOG_MMG_H -+#define _GIT_LOG_MMG_H -+#define MMG_GIT_BRANCH "No git branch found" -+#define MMG_GIT_COMMIT "No git commit found" -+#define MMG_GIT_DATE "No git commit found" -+#endif diff --git a/science/mmg/pkg-descr b/science/mmg/pkg-descr index 94c22fa37676..80e53e09c931 100644 --- a/science/mmg/pkg-descr +++ b/science/mmg/pkg-descr @@ -1,5 +1,5 @@ -Mmg is an open source software for simplicial remeshing. It provides 3 -applications and 4 libraries: +Mmg is a Free Software for bidimensional and tridimensional surface and volume +remeshing. It provides 3 applications and 4 libraries: - the mmg2d application and the libmmg2d library: adaptation and optimization of a two-dimensional triangulation and generation of a triangulation from a set diff --git a/science/mmg/pkg-plist b/science/mmg/pkg-plist index 80ad5b0c74ef..d298038769ca 100644 --- a/science/mmg/pkg-plist +++ b/science/mmg/pkg-plist @@ -26,16 +26,16 @@ lib/cmake/mmg/MmgTargets.cmake lib/cmake/mmg/mmgConfig.cmake lib/libmmg.so lib/libmmg.so.5 -lib/libmmg.so.5.7.0 +lib/libmmg.so.5.8.0 lib/libmmg2d.so lib/libmmg2d.so.5 -lib/libmmg2d.so.5.7.0 +lib/libmmg2d.so.5.8.0 lib/libmmg3d.so lib/libmmg3d.so.5 -lib/libmmg3d.so.5.7.0 +lib/libmmg3d.so.5.8.0 lib/libmmgs.so lib/libmmgs.so.5 -lib/libmmgs.so.5.7.0 +lib/libmmgs.so.5.8.0 share/man/man1/mmg2d.1.gz share/man/man1/mmg3d.1.gz share/man/man1/mmgs.1.gz diff --git a/science/molgif/Makefile b/science/molgif/Makefile index 1f15ede46747..5310cd883c17 100644 --- a/science/molgif/Makefile +++ b/science/molgif/Makefile @@ -1,6 +1,6 @@ PORTNAME= molgif DISTVERSION= g20180108 -PORTREVISION= 32 +PORTREVISION= 33 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org diff --git a/science/numsa/Makefile b/science/numsa/Makefile new file mode 100644 index 000000000000..1252edc60c82 --- /dev/null +++ b/science/numsa/Makefile @@ -0,0 +1,27 @@ +PORTNAME= numsa +DISTVERSION= 0.2.0 +CATEGORIES= science # chemistry +MASTER_SITES= https://github.com/grimme-lab/${PORTNAME}/releases/download/v${DISTVERSION}/ + +MAINTAINER= alven@FreeBSD.org +COMMENT= Solvent accessible surface area calculation +WWW= https://github.com/grimme-lab/numsa/ + +LICENSE= LGPL3+ +LICENSE_FILE= ${WRKSRC}/COPYING.LESSER + +LIB_DEPENDS= libmctc-lib.so:science/mctc-lib +TEST_DEPENDS= test-drive>0:devel/test-drive + +USES= blaslapack cmake fortran tar:xz +USE_LDCONFIG= yes + +CMAKE_ON= BUILD_SHARED_LIBS + +TEST_TARGET= test + +post-patch: # same as https://github.com/grimme-lab/mctc-lib/pull/55 + @${REINPLACE_CMD} -e 's|$${CMAKE_Fortran_COMPILER_ID}-$${CMAKE_Fortran_COMPILER_VERSION}||' \ + ${WRKSRC}/config/CMakeLists.txt + +.include <bsd.port.mk> diff --git a/science/numsa/distinfo b/science/numsa/distinfo new file mode 100644 index 000000000000..d4ce95de9de8 --- /dev/null +++ b/science/numsa/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1762114720 +SHA256 (numsa-0.2.0.tar.xz) = 3e20cefb3747627876cc6c6750bf74692e35b81c059580dd3bd75333f9b7c089 +SIZE (numsa-0.2.0.tar.xz) = 1516116 diff --git a/science/numsa/files/patch-config_CMakeLists.txt b/science/numsa/files/patch-config_CMakeLists.txt new file mode 100644 index 000000000000..918f631e94d1 --- /dev/null +++ b/science/numsa/files/patch-config_CMakeLists.txt @@ -0,0 +1,11 @@ +--- config/CMakeLists.txt.orig 2025-11-02 00:19:55 UTC ++++ config/CMakeLists.txt +@@ -14,7 +14,7 @@ + # You should have received a copy of the GNU Lesser General Public License + # along with numsa. If not, see <https://www.gnu.org/licenses/>. + +-if(NOT DEFINED "${PROJECT_NAME}-dependeny-method") ++if(NOT DEFINED "${PROJECT_NAME}-dependency-method") + set( + "${PROJECT_NAME}-dependency-method" + "subproject" "cmake" "pkgconf" "fetch" diff --git a/science/numsa/files/patch-src_numsa_version.f90 b/science/numsa/files/patch-src_numsa_version.f90 new file mode 100644 index 000000000000..a9771fa34606 --- /dev/null +++ b/science/numsa/files/patch-src_numsa_version.f90 @@ -0,0 +1,15 @@ +--- src/numsa/version.f90.orig 2025-03-12 09:02:29 UTC ++++ src/numsa/version.f90 +@@ -24,10 +24,10 @@ module numsa_version + + + !> String representation of the numsa version +- character(len=*), parameter :: numsa_version_string = "0.1.0" ++ character(len=*), parameter :: numsa_version_string = "0.2.0" + + !> Numeric representation of the numsa version +- integer, parameter :: numsa_version_compact(3) = [0, 1, 0] ++ integer, parameter :: numsa_version_compact(3) = [0, 2, 0] + + + contains diff --git a/science/numsa/pkg-descr b/science/numsa/pkg-descr new file mode 100644 index 000000000000..17b22e21e2f4 --- /dev/null +++ b/science/numsa/pkg-descr @@ -0,0 +1,2 @@ +Numerical surface area integrator for molecular inputs. This project is based on +routines from xtb and dftb+. diff --git a/science/numsa/pkg-plist b/science/numsa/pkg-plist new file mode 100644 index 000000000000..7fa7c1cc3c2a --- /dev/null +++ b/science/numsa/pkg-plist @@ -0,0 +1,24 @@ +bin/numsa-exe +include/numsa/numsa.mod +include/numsa/numsa_data.mod +include/numsa/numsa_lebedev.mod +include/numsa/numsa_output.mod +include/numsa/numsa_search.mod +include/numsa/numsa_surface.mod +include/numsa/numsa_version.mod +include/numsa/smd.mod +include/numsa/smd_cds.mod +include/numsa/smd_init.mod +include/numsa/smd_io.mod +include/numsa/smd_output.mod +include/numsa/smd_sigma.mod +lib/cmake/numsa/Findmctc-lib.cmake +lib/cmake/numsa/Findtest-drive.cmake +lib/cmake/numsa/numsa-config-version.cmake +lib/cmake/numsa/numsa-config.cmake +lib/cmake/numsa/numsa-targets-%%CMAKE_BUILD_TYPE%%.cmake +lib/cmake/numsa/numsa-targets.cmake +lib/cmake/numsa/numsa-utils.cmake +lib/libnumsa.so +lib/libnumsa.so.0 +lib/libnumsa.so.0.2.0 diff --git a/science/nwchem-data/Makefile b/science/nwchem-data/Makefile index c35a040a29e8..e119e3dfd9ca 100644 --- a/science/nwchem-data/Makefile +++ b/science/nwchem-data/Makefile @@ -1,6 +1,6 @@ PORTNAME= nwchem-data DISTVERSIONPREFIX= v -DISTVERSION= 7.2.3 +DISTVERSION= 7.3.1 DISTVERSIONSUFFIX= -release CATEGORIES= science diff --git a/science/nwchem-data/distinfo b/science/nwchem-data/distinfo index 480ac53a0703..fd9ca5e51be4 100644 --- a/science/nwchem-data/distinfo +++ b/science/nwchem-data/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1725044418 -SHA256 (nwchemgit-nwchem-v7.2.3-release_GH0.tar.gz) = fec76fbe650cdab8b00c8c1d7a5671554313e04a8e9e2fb300a7aad486910e6f -SIZE (nwchemgit-nwchem-v7.2.3-release_GH0.tar.gz) = 213226695 +TIMESTAMP = 1762669902 +SHA256 (nwchemgit-nwchem-v7.3.1-release_GH0.tar.gz) = 394d1cef35350896ef16e365b073055239b1294cc21b4cc6bae27b401cc8f1d4 +SIZE (nwchemgit-nwchem-v7.3.1-release_GH0.tar.gz) = 216407355 diff --git a/science/nwchem/Makefile b/science/nwchem/Makefile index 1d58b0dd7435..ea8db7bb6730 100644 --- a/science/nwchem/Makefile +++ b/science/nwchem/Makefile @@ -1,8 +1,7 @@ PORTNAME= nwchem #DISTVERSIONPREFIX= v -DISTVERSION= 7.2.3 -DISTVERSIONSUFFIX= -release.revision-d690e065-src.2024-08-27 -PORTREVISION= 2 +DISTVERSION= 7.3.1 +DISTVERSIONSUFFIX= -release.revision-23c3b41b-src.2025-11-06 CATEGORIES= science MASTER_SITES= https://github.com/nwchemgit/nwchem/releases/download/v${DISTVERSION}-release/ \ https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/:dft3 \ @@ -15,7 +14,8 @@ EXTRACT_ONLY= ${DISTNAME}.tar.gz MAINTAINER= yuri@FreeBSD.org COMMENT= High-performance computational chemistry software -WWW= https://nwchemgit.github.io/ +WWW= https://nwchemgit.github.io/ \ + https://github.com/nwchemgit/nwchem LICENSE= ECL20 LICENSE_NAME= Educational Community License (ECL) 2.0 @@ -27,7 +27,8 @@ BROKEN_aarch64= fails to build: gfortran10: error: unrecognized command-line opt BUILD_DEPENDS= bash:shells/bash LIB_DEPENDS= libblas.so:math/blas \ libga.so:devel/ga \ - libhwloc.so:devel/hwloc2 + libhwloc.so:devel/hwloc2 \ + libscalapack.so:math/scalapack RUN_DEPENDS= nwchem-data>0:science/nwchem-data TEST_DEPENDS= bash:shells/bash @@ -53,7 +54,10 @@ BINARY_ALIAS+= make=${GMAKE} # only for LIBXC PLIST_FILES= bin/nwchem etc/nwchemrc -LIBXC_VERSION= 6.1.0 # from src/libext/libxc/build_libxc.sh +LIBXC_VERSION= 7.0.0 # from src/libext/libxc/build_libxc.sh + +MAKE_ENV+= SCALAPACK_LIB=${PREFIX}/lib/libscalapack.so \ + SCALAPACK_SIZE=8 OPTIONS_DEFINE= LIBXC PYTHON # more potential optional dependencies are listed in src/libext/GNUmakefile OPTIONS_DEFAULT= LIBXC PYTHON BLAS_SIZE_4 MPICH # the MPI default should be the same as for the MPI option in math/scalapack and devel/ga diff --git a/science/nwchem/distinfo b/science/nwchem/distinfo index 3cfba638d886..ade23a4c4149 100644 --- a/science/nwchem/distinfo +++ b/science/nwchem/distinfo @@ -1,7 +1,7 @@ -TIMESTAMP = 1725406261 -SHA256 (nwchem-7.2.3/nwchem-7.2.3-release.revision-d690e065-src.2024-08-27.tar.gz) = a0f76f12ae2f634d33e76409cd389787e6c458cc2cf05ed453538de2d47a23a5 -SIZE (nwchem-7.2.3/nwchem-7.2.3-release.revision-d690e065-src.2024-08-27.tar.gz) = 234392394 -SHA256 (nwchem-7.2.3/dftd3.tgz) = d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59 -SIZE (nwchem-7.2.3/dftd3.tgz) = 555804 -SHA256 (nwchem-7.2.3/libxc-6.1.0.tar.gz) = 9baf23501dca21b05fa22d8e2ffeb56f294abe19ba12584cb3f9b421ae719c5f -SIZE (nwchem-7.2.3/libxc-6.1.0.tar.gz) = 64588321 +TIMESTAMP = 1762671036 +SHA256 (nwchem-7.3.1/nwchem-7.3.1-release.revision-23c3b41b-src.2025-11-06.tar.gz) = 2dc7d715615ac9f3fc1ddc5c464f77db56bb53473a029d993c900153bae8a1ab +SIZE (nwchem-7.3.1/nwchem-7.3.1-release.revision-23c3b41b-src.2025-11-06.tar.gz) = 236375450 +SHA256 (nwchem-7.3.1/dftd3.tgz) = d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59 +SIZE (nwchem-7.3.1/dftd3.tgz) = 555804 +SHA256 (nwchem-7.3.1/libxc-7.0.0.tar.gz) = 8d4e343041c9cd869833822f57744872076ae709a613c118d70605539fb13a77 +SIZE (nwchem-7.3.1/libxc-7.0.0.tar.gz) = 67985837 diff --git a/science/octopus/Makefile b/science/octopus/Makefile index 0045115f1a80..21935ea92ee8 100644 --- a/science/octopus/Makefile +++ b/science/octopus/Makefile @@ -1,6 +1,5 @@ PORTNAME= octopus -DISTVERSION= 15.1 -PORTREVISION= 2 +DISTVERSION= 16.0 CATEGORIES= science # chemistry MASTER_SITES= https://octopus-code.org/download/${DISTVERSION}/ @@ -30,8 +29,7 @@ LIB_DEPENDS= libarpack.so:math/arpack-ng \ libxc.so:science/libxc \ libyaml.so:textproc/libyaml -USES= compiler:c++14-lang fortran gmake jpeg libtool localbase:ldflags perl5 python shebangfix -USE_CXXSTD= c++14 +USES= compiler:c++14-lang fortran gmake jpeg libtool localbase:ldflags perl5 pkgconfig python shebangfix USE_LDCONFIG= yes SHEBANG_FILES= src/fdep/fortran_dependencies.pl testsuite/performance/create_combinations.py diff --git a/science/octopus/distinfo b/science/octopus/distinfo index 67b1584339cd..a87cb3bc7d71 100644 --- a/science/octopus/distinfo +++ b/science/octopus/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1737081048 -SHA256 (octopus-15.1.tar.gz) = 6c4deb535ddfcdcdf6f26764b38fb1ad05faa9b418ec18d5d93f8d1040165bda -SIZE (octopus-15.1.tar.gz) = 42705145 +TIMESTAMP = 1762369025 +SHA256 (octopus-16.0.tar.gz) = 528f9d8625c16284b4e01756b349c6d39fff5e11eaef9da3590cf822960ab3d2 +SIZE (octopus-16.0.tar.gz) = 49798903 diff --git a/science/octopus/pkg-plist b/science/octopus/pkg-plist index 0a4eabda5277..863a5d10958f 100644 --- a/science/octopus/pkg-plist +++ b/science/octopus/pkg-plist @@ -199,6 +199,7 @@ share/man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/HGH/lda/Y.hgh %%DATADIR%%/pseudopotentials/HGH/lda/Zn.hgh %%DATADIR%%/pseudopotentials/HGH/lda/Zr.hgh +%%DATADIR%%/pseudopotentials/HGH/lda/elements_map.dat %%DATADIR%%/pseudopotentials/HGH/lda_sc/Ag_sc.hgh %%DATADIR%%/pseudopotentials/HGH/lda_sc/Au_sc.hgh %%DATADIR%%/pseudopotentials/HGH/lda_sc/Ba_sc.hgh @@ -256,6 +257,7 @@ share/man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/HGH/lda_sc/Yb_sc.hgh %%DATADIR%%/pseudopotentials/HGH/lda_sc/Zn_sc.hgh %%DATADIR%%/pseudopotentials/HGH/lda_sc/Zr_sc.hgh +%%DATADIR%%/pseudopotentials/HGH/lda_sc/elements_map.dat %%DATADIR%%/pseudopotentials/PSF/C.psf %%DATADIR%%/pseudopotentials/PSF/Cd.psf %%DATADIR%%/pseudopotentials/PSF/D.psf @@ -269,44 +271,104 @@ share/man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/PSF/Si.psf %%DATADIR%%/pseudopotentials/PSF/T.psf %%DATADIR%%/pseudopotentials/PSF/Ti.psf +%%DATADIR%%/pseudopotentials/PSF/elements_map.dat %%DATADIR%%/pseudopotentials/PSF/set_defaults %%DATADIR%%/pseudopotentials/elements.dat +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Ag.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Al.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Ar.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/As.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Au.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/B.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Ba.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Be.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Bi.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Br.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/C.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Ca.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Cd.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Cl.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Co.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Cr.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Cs.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Cu.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/F.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Fe.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Ga.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Ge.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/H.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/He.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Hf.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Hg.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/I.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/In.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Ir.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/K.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Kr.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Li.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Mg.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Mn.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Mo.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/N.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Na.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Nb.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Ne.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Ni.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/O.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Os.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/P.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Pb.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Pd.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Po.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Pt.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Rb.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Re.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Rh.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Rn.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Ru.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/S.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Sb.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Sc.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Se.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Si.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Sn.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Sr.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Ta.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Tc.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Te.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Ti.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Tl.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/V.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/W.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Xe.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Y.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Zn.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-fr-04_pbe_standard/Zr.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Ag.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Al.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Al.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Ar.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Ar.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/As.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Au.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/B.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/B.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Ba.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Be.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Be.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Bi.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Br.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/C.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/C.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Ca.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Cd.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Cl.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Cl.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Co.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Cr.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Cs.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Cu.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/D.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/D.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/F.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/F.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Fe.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Ga.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Ga.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Ge.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/H.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/H.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/He.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/He.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Hf.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Hg.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/I.upf @@ -316,21 +378,16 @@ share/man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Kr.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/La.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Li.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Li.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Lu.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Mg.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Mn.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Mo.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/N.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/N.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Na.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Na.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Nb.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Ne.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Ne.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Ni.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/O.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/O.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Os.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/P.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Pb.upf @@ -343,16 +400,13 @@ share/man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Rn.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Ru.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/S.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/S.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Sb.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Sc.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Se.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Si.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Si.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Sn.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Sr.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/T.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/T.upf.spacing %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Ta.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Tc.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Te.upf @@ -364,6 +418,7 @@ share/man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Y.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Zn.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Zr.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/elements_map.dat %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_standard/Ag.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_standard/Al.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_standard/Ar.upf @@ -438,6 +493,7 @@ share/man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_standard/Y.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_standard/Zn.upf 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%%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/lda/Ag_HSCV_LDA-1.0.xml %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/lda/Al_HSCV_LDA-1.0.xml @@ -605,6 +660,7 @@ share/man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/lda/Yb_HSCV_LDA-1.0.xml %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/lda/Zn_HSCV_LDA-1.0.xml %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/lda/Zr_HSCV_LDA-1.1.xml +%%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/lda/elements_map.dat %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/pbe/Ac_HSCV_PBE-1.0.xml %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/pbe/Ag_HSCV_PBE-1.0.xml %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/pbe/Al_HSCV_PBE-1.0.xml @@ -700,6 +756,7 @@ share/man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/pbe/Yb_HSCV_PBE-1.0.xml %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/pbe/Zn_HSCV_PBE-1.0.xml %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/pbe/Zr_HSCV_PBE-1.1.xml +%%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/pbe/elements_map.dat %%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Ag_ONCV_PBE-1.2.upf %%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Al_ONCV_PBE-1.2.upf %%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Ar_ONCV_PBE-1.2.upf @@ -771,6 +828,7 @@ share/man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Y_ONCV_PBE-1.2.upf %%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Zn_ONCV_PBE-1.2.upf %%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Zr_ONCV_PBE-1.2.upf +%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/elements_map.dat %%DATADIR%%/recipes/da/octopus_gallega.txt %%DATADIR%%/recipes/da/sugo_zucchini.txt %%DATADIR%%/recipes/de/oktopus_gallega.txt @@ -855,6 +913,8 @@ share/man/man1/octopus.1.gz %%DATADIR%%/testsuite/components/12-hartree_direct_3d.test 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%%DATADIR%%/testsuite/components/20-dft_u.test %%DATADIR%%/testsuite/components/21-hamiltonian_apply.01-Si.inp %%DATADIR%%/testsuite/components/21-hamiltonian_apply.test @@ -926,6 +990,8 @@ share/man/man1/octopus.1.gz %%DATADIR%%/testsuite/components/34-regridding.12-curvilinear.inp %%DATADIR%%/testsuite/components/34-regridding.13-noncommensurate.inp %%DATADIR%%/testsuite/components/34-regridding.14-noncommensurate-nearestneighbor.inp +%%DATADIR%%/testsuite/components/34-regridding.15-order3.inp +%%DATADIR%%/testsuite/components/34-regridding.16-curvilinear-order3.inp %%DATADIR%%/testsuite/components/34-regridding.test %%DATADIR%%/testsuite/components/35-helmholtz_decom.01-large_box_no_surf_corr.inp %%DATADIR%%/testsuite/components/35-helmholtz_decom.02-small_box_no_surf_corr.inp @@ -941,6 +1007,19 @@ share/man/man1/octopus.1.gz %%DATADIR%%/testsuite/components/38-mixing.02_linear.inp %%DATADIR%%/testsuite/components/38-mixing.03_diis.inp 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%%DATADIR%%/testsuite/finite_systems_3d/32-tdpcm_methane.02-td_prop_neq.inp @@ -1274,7 +1371,22 @@ share/man/man1/octopus.1.gz %%DATADIR%%/testsuite/functionals/18-mgga.04-ncbr.inp %%DATADIR%%/testsuite/functionals/18-mgga.05-ncbr_oep.inp %%DATADIR%%/testsuite/functionals/18-mgga.06_nccs.inp +%%DATADIR%%/testsuite/functionals/18-mgga.07-ncbr_explicit.inp %%DATADIR%%/testsuite/functionals/18-mgga.test +%%DATADIR%%/testsuite/functionals/19-qedft-breit-1d.01-etac-px.inp +%%DATADIR%%/testsuite/functionals/19-qedft-breit-1d.02-pxlda.inp +%%DATADIR%%/testsuite/functionals/19-qedft-breit-1d.test +%%DATADIR%%/testsuite/functionals/20-qedft-breit-2d.01-etac-px.inp +%%DATADIR%%/testsuite/functionals/20-qedft-breit-2d.02-pxlda-weak.inp +%%DATADIR%%/testsuite/functionals/20-qedft-breit-2d.03-pxlda-strong.inp +%%DATADIR%%/testsuite/functionals/20-qedft-breit-2d.test +%%DATADIR%%/testsuite/functionals/21-qedft-breit-3d.01-pxlda-hydrogen.inp 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%%DATADIR%%/testsuite/linear_response/01-casida.02-vib_modes.inp %%DATADIR%%/testsuite/linear_response/01-casida.03-unocc.inp @@ -1429,6 +1545,8 @@ share/man/man1/octopus.1.gz %%DATADIR%%/testsuite/multisystem/01-nested_systems.01-two_levels.inp %%DATADIR%%/testsuite/multisystem/01-nested_systems.02-three_levels.inp %%DATADIR%%/testsuite/multisystem/01-nested_systems.03-four_levels.inp +%%DATADIR%%/testsuite/multisystem/01-nested_systems.04-three_levels-different-timesteps.inp +%%DATADIR%%/testsuite/multisystem/01-nested_systems.05-three_levels-different-timesteps-fail.inp %%DATADIR%%/testsuite/multisystem/01-nested_systems.test %%DATADIR%%/testsuite/multisystem/02-interaction_graph.01-three_body.inp %%DATADIR%%/testsuite/multisystem/02-interaction_graph.test @@ -1441,6 +1559,7 @@ share/man/man1/octopus.1.gz %%DATADIR%%/testsuite/multisystem/04-propagation_verlet.02-three_body.inp %%DATADIR%%/testsuite/multisystem/04-propagation_verlet.03-two_body_different_time_steps.inp 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%%DATADIR%%/testsuite/periodic_systems/33-go_shape.03-Si_par_domains.inp %%DATADIR%%/testsuite/periodic_systems/33-go_shape.04_monolayerBN.inp +%%DATADIR%%/testsuite/periodic_systems/33-go_shape.05-pressure.inp %%DATADIR%%/testsuite/periodic_systems/33-go_shape.test -%%DATADIR%%/testsuite/periodic_systems/34-zora.01-gs.inp -%%DATADIR%%/testsuite/periodic_systems/34-zora.test +%%DATADIR%%/testsuite/periodic_systems/34-jellium_slab.01-gs.inp +%%DATADIR%%/testsuite/periodic_systems/34-jellium_slab.test +%%DATADIR%%/testsuite/periodic_systems/35-zora.01-gs.inp +%%DATADIR%%/testsuite/periodic_systems/35-zora.test %%DATADIR%%/testsuite/photo_electron/01-h1d_lin.01-mask.inp %%DATADIR%%/testsuite/photo_electron/01-h1d_lin.02-ba.inp %%DATADIR%%/testsuite/photo_electron/01-h1d_lin.test @@ -1790,6 +1921,8 @@ share/man/man1/octopus.1.gz %%DATADIR%%/testsuite/pseudopotentials/17-hgh_occupations.03-W_sc.inp %%DATADIR%%/testsuite/pseudopotentials/17-hgh_occupations.04-Au_sc.inp %%DATADIR%%/testsuite/pseudopotentials/17-hgh_occupations.test +%%DATADIR%%/testsuite/pseudopotentials/18-Bi_pseudodojo_fr.01-gs.inp +%%DATADIR%%/testsuite/pseudopotentials/18-Bi_pseudodojo_fr.test %%DATADIR%%/testsuite/pseudopotentials/T_ONCV_PBE-1.2.upf %%DATADIR%%/testsuite/real_time/01-propagators.01-gs.inp %%DATADIR%%/testsuite/real_time/01-propagators.02-expmid.inp @@ -1909,6 +2042,9 @@ share/man/man1/octopus.1.gz %%DATADIR%%/testsuite/real_time/25-nondipolesfa.01-gs.inp %%DATADIR%%/testsuite/real_time/25-nondipolesfa.02-td.inp %%DATADIR%%/testsuite/real_time/25-nondipolesfa.test +%%DATADIR%%/testsuite/real_time/26-bomd_solids.01-gs.inp +%%DATADIR%%/testsuite/real_time/26-bomd_solids.02-td.inp +%%DATADIR%%/testsuite/real_time/26-bomd_solids.test %%DATADIR%%/testsuite/symmetries/01-triclinic.01-spg1.inp %%DATADIR%%/testsuite/symmetries/01-triclinic.02-spg2.inp %%DATADIR%%/testsuite/symmetries/01-triclinic.test @@ -2161,8 +2297,8 @@ share/man/man1/octopus.1.gz %%DATADIR%%/testsuite/tutorials/01-octopus_basics-getting_started.03-H_atom_independent.inp %%DATADIR%%/testsuite/tutorials/01-octopus_basics-getting_started.test %%DATADIR%%/testsuite/tutorials/02-octopus_basics-basic_input_options.01-N_atom.inp +%%DATADIR%%/testsuite/tutorials/02-octopus_basics-basic_input_options.02-N_atom_chebyshev.inp %%DATADIR%%/testsuite/tutorials/02-octopus_basics-basic_input_options.test -%%DATADIR%%/testsuite/tutorials/03-octopus_basics-total_energy_convergence.01-N_atom.inp %%DATADIR%%/testsuite/tutorials/03-octopus_basics-total_energy_convergence.02-methane.inp %%DATADIR%%/testsuite/tutorials/03-octopus_basics-total_energy_convergence.test %%DATADIR%%/testsuite/tutorials/04-octopus_basics-visualization.01-benzene.inp diff --git a/science/openmc/Makefile b/science/openmc/Makefile index dd31d577e3d7..6e025f6c4f36 100644 --- a/science/openmc/Makefile +++ b/science/openmc/Makefile @@ -1,7 +1,7 @@ PORTNAME= openmc DISTVERSIONPREFIX= v DISTVERSION= 0.15.0 -PORTREVISION= 1 +PORTREVISION= 2 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org diff --git a/science/openmolcas/Makefile b/science/openmolcas/Makefile index 6f986684c0b0..0843133371ad 100644 --- a/science/openmolcas/Makefile +++ b/science/openmolcas/Makefile @@ -1,5 +1,5 @@ PORTNAME= openmolcas -DISTVERSION= 24.06 +DISTVERSION= 25.10 CATEGORIES= science # chemistry MAINTAINER= yuri@FreeBSD.org diff --git a/science/opensph/Makefile b/science/opensph/Makefile index 8550bb4472b0..1818a335107c 100644 --- a/science/opensph/Makefile +++ b/science/opensph/Makefile @@ -1,6 +1,6 @@ PORTNAME= OpenSPH DISTVERSION= 0.4.1 -PORTREVISION= 9 +PORTREVISION= 10 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org diff --git a/science/py-esda/Makefile b/science/py-esda/Makefile index 7313b4b95a3c..8272b9cb7d24 100644 --- a/science/py-esda/Makefile +++ b/science/py-esda/Makefile @@ -1,5 +1,5 @@ PORTNAME= esda -PORTVERSION= 2.5.1 +PORTVERSION= 2.8.0 CATEGORIES= science python MASTER_SITES= PYPI PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} @@ -15,14 +15,25 @@ LICENSE_FILE= ${WRKSRC}/LICENSE.txt BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}setuptools>=61.0:devel/py-setuptools@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}setuptools-scm>=6.2:devel/py-setuptools-scm@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}wheel>=0:devel/py-wheel@${PY_FLAVOR} -RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}libpysal>=0:science/py-libpysal@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}pandas>=1.4,1:math/py-pandas@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}scikit-learn>=1.0:science/py-scikit-learn@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}scipy>=1.9:science/py-scipy@${PY_FLAVOR} +RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}geopandas>=0.14:graphics/py-geopandas@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}libpysal>=4.12:science/py-libpysal@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}numpy>=1.26,1:math/py-numpy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pandas>=2.1,1:math/py-pandas@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}scikit-learn>=1.4:science/py-scikit-learn@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}scipy>=1.12:science/py-scipy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}shapely>=2.1:devel/py-shapely@${PY_FLAVOR} -USES= python +USES= python:3.11+ USE_PYTHON= autoplist concurrent pep517 NO_ARCH= yes +OPTIONS_DEFINE= PLUS +PLUS_DESC= Extra features + +PLUS_RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}matplotlib>=3.8:math/py-matplotlib@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}numba>=0.58:devel/py-numba@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}rtree>=1.1:devel/py-rtree@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}seaborn>=0.12:math/py-seaborn@${PY_FLAVOR} + .include <bsd.port.mk> diff --git a/science/py-esda/distinfo b/science/py-esda/distinfo index 1100a1c0265a..1e82a6736485 100644 --- a/science/py-esda/distinfo +++ b/science/py-esda/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1698341073 -SHA256 (esda-2.5.1.tar.gz) = b1f0ac023b3a55dbdbad34a98eae6af2c7d2b3cc7a14ea884dfef51819c04c28 -SIZE (esda-2.5.1.tar.gz) = 44173327 +TIMESTAMP = 1759774725 +SHA256 (esda-2.8.0.tar.gz) = e86da2985d75bff31f351749491373411dc87fd97549006111c105173d25425c +SIZE (esda-2.8.0.tar.gz) = 26452351 diff --git a/science/py-geometer/Makefile b/science/py-geometer/Makefile index e4d0aaf184a2..2a6c6aa18abb 100644 --- a/science/py-geometer/Makefile +++ b/science/py-geometer/Makefile @@ -1,5 +1,5 @@ PORTNAME= geometer -PORTVERSION= 0.4.1 +PORTVERSION= 0.4.2 CATEGORIES= science python MASTER_SITES= PYPI PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} diff --git a/science/py-geometer/distinfo b/science/py-geometer/distinfo index 911086479111..6dc94e117697 100644 --- a/science/py-geometer/distinfo +++ b/science/py-geometer/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1749813104 -SHA256 (geometer-0.4.1.tar.gz) = 1701124dea9f748f00b50adad91a1a471af96571ae8d5ff9b73858a1cbdb9822 -SIZE (geometer-0.4.1.tar.gz) = 114402 +TIMESTAMP = 1762586872 +SHA256 (geometer-0.4.2.tar.gz) = 0df63113a74d7a8c97886d9788299947215fed5badd01acf2da08db85487193a +SIZE (geometer-0.4.2.tar.gz) = 46142 diff --git a/science/py-inequality/Makefile b/science/py-inequality/Makefile index cc8f4eea51b7..09cf630db61e 100644 --- a/science/py-inequality/Makefile +++ b/science/py-inequality/Makefile @@ -1,6 +1,5 @@ PORTNAME= inequality -PORTVERSION= 1.1.1 -PORTREVISION= 1 +PORTVERSION= 1.1.2 CATEGORIES= science python MASTER_SITES= PYPI PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} @@ -15,12 +14,13 @@ LICENSE= BSD3CLAUSE BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}setuptools>=61.0:devel/py-setuptools@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}setuptools-scm>=6.2:devel/py-setuptools-scm@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}wheel>=0:devel/py-wheel@${PY_FLAVOR} -RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}libpysal>=4.5:science/py-libpysal@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}matplotlib>=3.6:math/py-matplotlib@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}numpy>=1.23,1:math/py-numpy@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}scipy>=1.8:science/py-scipy@${PY_FLAVOR} +RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}libpysal>=4.12:science/py-libpysal@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}matplotlib>=3.8:math/py-matplotlib@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}numpy>=1.26,1:math/py-numpy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pandas>=2.1,1:math/py-pandas@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}scipy>=1.12:science/py-scipy@${PY_FLAVOR} -USES= python +USES= python:3.11+ USE_PYTHON= autoplist concurrent pep517 NO_ARCH= yes diff --git a/science/py-inequality/distinfo b/science/py-inequality/distinfo index 4c4e22e9fc8a..e62122c7a0a1 100644 --- a/science/py-inequality/distinfo +++ b/science/py-inequality/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1738606495 -SHA256 (inequality-1.1.1.tar.gz) = a093aa58effc26a9152b021a02330be3b184053f5c1c35152c725f022c50395b -SIZE (inequality-1.1.1.tar.gz) = 3700846 +TIMESTAMP = 1752254567 +SHA256 (inequality-1.1.2.tar.gz) = 2010253c26cfe3745d36beb02aeff5503e1b21cb06e1d52aa7f13c37acd9adf1 +SIZE (inequality-1.1.2.tar.gz) = 2675815 diff --git a/science/py-libpysal/Makefile b/science/py-libpysal/Makefile index 43b12ba58113..51a39b19aa7a 100644 --- a/science/py-libpysal/Makefile +++ b/science/py-libpysal/Makefile @@ -1,6 +1,5 @@ PORTNAME= libpysal -PORTVERSION= 4.7.0 -PORTREVISION= 2 +PORTVERSION= 4.13.0 CATEGORIES= science python MASTER_SITES= PYPI PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} @@ -13,20 +12,34 @@ WWW= https://pysal.org/libpysal/ \ LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE.txt -BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}setuptools>=0:devel/py-setuptools@${PY_FLAVOR} \ +BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}setuptools>=61.0:devel/py-setuptools@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}setuptools-scm>=6.2:devel/py-setuptools-scm@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}wheel>=0:devel/py-wheel@${PY_FLAVOR} -RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}beautifulsoup>=0:www/py-beautifulsoup@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}Jinja2>=0:devel/py-Jinja2@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}numpy>=1.3,1:math/py-numpy@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}packaging>=0:devel/py-packaging@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}pandas>=0,1:math/py-pandas@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}platformdirs>=0:devel/py-platformdirs@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}requests>=0:www/py-requests@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}scipy>=0.11:science/py-scipy@${PY_FLAVOR} - -USES= python +RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}beautifulsoup>=4.10:www/py-beautifulsoup@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}geopandas>=0.10.0:graphics/py-geopandas@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}numpy>=1.22,1:math/py-numpy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}packaging>=22:devel/py-packaging@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pandas>=1.4,1:math/py-pandas@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}platformdirs>=2.0.2:devel/py-platformdirs@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}requests>=2.27:www/py-requests@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}scikit-learn>=1.1:science/py-scikit-learn@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}scipy>=1.8:science/py-scipy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}shapely>=2.0.1:devel/py-shapely@${PY_FLAVOR} + +USES= python:3.10+ USE_PYTHON= autoplist concurrent pep517 NO_ARCH= yes +OPTIONS_DEFINE= PLUS +PLUS_DESC= Extra features + +PLUS_RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}joblib>=1.2:devel/py-joblib@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}networkx>=2.7:math/py-networkx@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}numba>=0.55:devel/py-numba@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pyarrow>=7.0:databases/py-pyarrow@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}sqlalchemy20>=2.0:databases/py-sqlalchemy20@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}xarray>=2022.3:devel/py-xarray@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}zstd>=0:archivers/py-zstd@${PY_FLAVOR} + .include <bsd.port.mk> diff --git a/science/py-libpysal/distinfo b/science/py-libpysal/distinfo index ee7253480047..0763c6e35a3e 100644 --- a/science/py-libpysal/distinfo +++ b/science/py-libpysal/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1669057943 -SHA256 (libpysal-4.7.0.tar.gz) = a4730688e2c8134930ff4de42d7be58e360c03904b859fa374dfd70dca1f93bf -SIZE (libpysal-4.7.0.tar.gz) = 2398742 +TIMESTAMP = 1744227170 +SHA256 (libpysal-4.13.0.tar.gz) = 71a07f7a2e705632862c15c51af5171a42391c874a7efd6711f06c7e4e9c6f53 +SIZE (libpysal-4.13.0.tar.gz) = 6713348 diff --git a/science/py-libpysal/files/patch-setup.py b/science/py-libpysal/files/patch-setup.py deleted file mode 100644 index c8415013de9b..000000000000 --- a/science/py-libpysal/files/patch-setup.py +++ /dev/null @@ -1,10 +0,0 @@ ---- setup.py.orig 2020-03-29 00:21:04 UTC -+++ setup.py -@@ -74,7 +74,6 @@ def setup_package(): - license="BSD", - py_modules=["libpysal"], - packages=find_packages(), -- setup_requires=["pytest-runner"], - tests_require=["pytest"], - keywords="spatial statistics", - classifiers=[ diff --git a/science/py-pysal/Makefile b/science/py-pysal/Makefile new file mode 100644 index 000000000000..8b1a1cf157ea --- /dev/null +++ b/science/py-pysal/Makefile @@ -0,0 +1,62 @@ +PORTNAME= pysal +PORTVERSION= 25.7 +CATEGORIES= science python +MASTER_SITES= PYPI +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= sunpoet@FreeBSD.org +COMMENT= Meta Package for PySAL - A library of spatial analysis functions +WWW= https://pysal.org/pysal/ \ + https://github.com/pysal/pysal + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE.txt + +BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}setuptools>=61.0:devel/py-setuptools@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}setuptools-scm>=6.2:devel/py-setuptools-scm@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}wheel>=0:devel/py-wheel@${PY_FLAVOR} +RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}access>=1.1.9:science/py-access@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}beautifulsoup>=4.10:www/py-beautifulsoup@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}esda>=2.7.1:science/py-esda@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}geopandas>=0.10.0:graphics/py-geopandas@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}giddy>=2.3.6:graphics/py-giddy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}inequality>=1.1.2:science/py-inequality@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}libpysal>=4.13.0:science/py-libpysal@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}mapclassify>=2.10.0:graphics/py-mapclassify@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}mgwr>=2.2.1:graphics/py-mgwr@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}momepy>=0.10.0:graphics/py-momepy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}numpy>=1.22,1:math/py-numpy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}packaging>=22:devel/py-packaging@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pandas>=1.4:math/py-pandas@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}platformdirs>=2.0.2:devel/py-platformdirs@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pointpats>=2.5.1:graphics/py-pointpats@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}requests>=2.27:www/py-requests@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}scikit-learn>=1.1:science/py-scikit-learn@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}scipy>=1.8,1:science/py-scipy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}segregation>=2.5.2:science/py-segregation@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}shapely>=2.0.1:devel/py-shapely@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}spaghetti>=1.7.6:science/py-spaghetti@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}spglm>=1.1.0:math/py-spglm@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}spint>=1.0.7:math/py-spint@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}splot>=1.1.7:math/py-splot@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}spopt>=0.7.0:math/py-spopt@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}spreg>=1.8.3:math/py-spreg@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}tobler>=0.12.1:science/py-tobler@${PY_FLAVOR} + +USES= python +USE_PYTHON= autoplist concurrent pep517 + +NO_ARCH= yes + +OPTIONS_DEFINE= PLUS +PLUS_DESC= Extra features + +PLUS_RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}joblib>=1.2:devel/py-joblib@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}networkx>=2.7,2:math/py-networkx@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}numba>=0.55:devel/py-numba@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pyarrow>=7.0:databases/py-pyarrow@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}sqlalchemy20>=2.0:databases/py-sqlalchemy20@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}xarray>=2022.3:devel/py-xarray@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}zstd>=0:archivers/py-zstd@${PY_FLAVOR} + +.include <bsd.port.mk> diff --git a/science/py-pysal/distinfo b/science/py-pysal/distinfo new file mode 100644 index 000000000000..8dfb4ce03b7d --- /dev/null +++ b/science/py-pysal/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1755202412 +SHA256 (pysal-25.7.tar.gz) = ca1452a1d57811cbc4708002a38ece6fe58b8597f966b310731e2e4014ddf21b +SIZE (pysal-25.7.tar.gz) = 5454676 diff --git a/science/py-pysal/pkg-descr b/science/py-pysal/pkg-descr new file mode 100644 index 000000000000..be3e218a7ef0 --- /dev/null +++ b/science/py-pysal/pkg-descr @@ -0,0 +1,10 @@ +PySAL, the Python spatial analysis library, is an open source cross-platform +library for geospatial data science with an emphasis on geospatial vector data +written in Python. It supports the development of high level applications for +spatial analysis, such as +- detection of spatial clusters, hot-spots, and outliers +- construction of graphs from spatial data +- spatial regression and statistical modeling on geographically embedded + networks +- spatial econometrics +- exploratory spatio-temporal data analysis diff --git a/science/py-spaghetti/Makefile b/science/py-spaghetti/Makefile index ad697e57e285..308535880617 100644 --- a/science/py-spaghetti/Makefile +++ b/science/py-spaghetti/Makefile @@ -1,5 +1,5 @@ PORTNAME= spaghetti -PORTVERSION= 1.7.4 +PORTVERSION= 1.7.6 CATEGORIES= science python MASTER_SITES= PYPI PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} @@ -15,12 +15,14 @@ LICENSE_FILE= ${WRKSRC}/LICENSE.txt BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}setuptools>=61.0:devel/py-setuptools@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}setuptools-scm>=6.2:devel/py-setuptools-scm@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}wheel>=0:devel/py-wheel@${PY_FLAVOR} -RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}esda>=0:science/py-esda@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}libpysal>=0:science/py-libpysal@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}numpy>=0,1:math/py-numpy@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}pandas>=1.0,1:math/py-pandas@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}rtree>=0:devel/py-rtree@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}scipy>=1.0:science/py-scipy@${PY_FLAVOR} +RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}esda>=2.1:science/py-esda@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}geopandas>=0.12:graphics/py-geopandas@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}libpysal>=4.6:science/py-libpysal@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}numpy>=1.22,1:math/py-numpy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pandas>=1.4,1:math/py-pandas@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}rtree>=1.0:devel/py-rtree@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}scipy>=1.8:science/py-scipy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}shapely>=2.0.1:devel/py-shapely@${PY_FLAVOR} USES= python USE_PYTHON= autoplist concurrent pep517 diff --git a/science/py-spaghetti/distinfo b/science/py-spaghetti/distinfo index cc03fdb89878..d7979b32775c 100644 --- a/science/py-spaghetti/distinfo +++ b/science/py-spaghetti/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1688166308 -SHA256 (spaghetti-1.7.4.tar.gz) = 9898ea86744b6ced9923f8bc213964045615f31ce14f304d20db0aecca40728d -SIZE (spaghetti-1.7.4.tar.gz) = 22151842 +TIMESTAMP = 1721710289 +SHA256 (spaghetti-1.7.6.tar.gz) = c9beddbb3bf285e88745d36aee886c78ac6e6a416f0f9b1a441265c8c08f923d +SIZE (spaghetti-1.7.6.tar.gz) = 22156350 diff --git a/science/qiskit-aer/Makefile b/science/qiskit-aer/Makefile index 9a818aa16f08..569eeaf1f786 100644 --- a/science/qiskit-aer/Makefile +++ b/science/qiskit-aer/Makefile @@ -1,6 +1,6 @@ PORTNAME= qiskit-aer DISTVERSION= 0.16.0.1 -PORTREVISION= 2 +PORTREVISION= 3 CATEGORIES= science # quantum-computing MAINTAINER= yuri@FreeBSD.org diff --git a/science/qmcpack/Makefile b/science/qmcpack/Makefile index cf5db3ae4960..7bec4719c90a 100644 --- a/science/qmcpack/Makefile +++ b/science/qmcpack/Makefile @@ -1,7 +1,6 @@ PORTNAME= qmcpack DISTVERSIONPREFIX= v -DISTVERSION= 4.0.0 -PORTREVISION= 4 +DISTVERSION= 4.1.0 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org diff --git a/science/qmcpack/distinfo b/science/qmcpack/distinfo index 62793ebf274f..90ac21de2d82 100644 --- a/science/qmcpack/distinfo +++ b/science/qmcpack/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1738829052 -SHA256 (QMCPACK-qmcpack-v4.0.0_GH0.tar.gz) = 26dd4276fb8442d241e437a79ec4b6d7d11507b0f9f1e3c4708660c74690b6ea -SIZE (QMCPACK-qmcpack-v4.0.0_GH0.tar.gz) = 122843366 +TIMESTAMP = 1762712021 +SHA256 (QMCPACK-qmcpack-v4.1.0_GH0.tar.gz) = a9295e10b11aa2fa1b0f8342d214e9070b93ad5b8824fff061f00576f825dbaf +SIZE (QMCPACK-qmcpack-v4.1.0_GH0.tar.gz) = 123194248 diff --git a/science/rdkit/Makefile b/science/rdkit/Makefile index 2adc312943b3..9b740c002de8 100644 --- a/science/rdkit/Makefile +++ b/science/rdkit/Makefile @@ -23,6 +23,8 @@ WWW= https://www.rdkit.org/ \ LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/license.txt +BROKEN_FreeBSD_16_amd64= clang crashes, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=272652 + BUILD_DEPENDS= catch>0:devel/catch \ flex:textproc/flex LIB_DEPENDS= libboost_thread.so:devel/boost-libs \ diff --git a/science/sirius/Makefile b/science/sirius/Makefile index 32d06b9b319e..ff71b782cb40 100644 --- a/science/sirius/Makefile +++ b/science/sirius/Makefile @@ -1,6 +1,6 @@ PORTNAME= sirius DISTVERSIONPREFIX= v -DISTVERSION= 7.7.0 +DISTVERSION= 7.9.0 CATEGORIES= science PKGNAMESUFFIX= -quantum-chemistry # other software also has the name "sirius" @@ -11,9 +11,6 @@ WWW= https://github.com/electronic-structure/SIRIUS/ LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE -BROKEN_FreeBSD_15= clang crashes, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=276196 -BROKEN_FreeBSD_16= clang crashes, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=276196 - LIB_DEPENDS= libcosta.so:math/costa \ libgsl.so:math/gsl \ libhdf5.so:science/hdf5 \ diff --git a/science/sirius/distinfo b/science/sirius/distinfo index d5ebd5f7c131..0ccf421fe2c8 100644 --- a/science/sirius/distinfo +++ b/science/sirius/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1744882296 -SHA256 (electronic-structure-SIRIUS-v7.7.0_GH0.tar.gz) = be0bdc76db9eb8afdcb950f0ccaf7535b8e85d72a4232dc92246f54fa68d9d7b -SIZE (electronic-structure-SIRIUS-v7.7.0_GH0.tar.gz) = 31681398 +TIMESTAMP = 1762415259 +SHA256 (electronic-structure-SIRIUS-v7.9.0_GH0.tar.gz) = c36e9a00637b9626f83c0db740751440bfe06ef4c8d7cadb9822dd3cf03c1046 +SIZE (electronic-structure-SIRIUS-v7.9.0_GH0.tar.gz) = 33082823 diff --git a/science/sirius/pkg-plist b/science/sirius/pkg-plist index 2b186e8fac07..a45b47ea765b 100644 --- a/science/sirius/pkg-plist +++ b/science/sirius/pkg-plist @@ -36,6 +36,7 @@ include/sirius/src/core/cmd_args.hpp include/sirius/src/core/constants.hpp include/sirius/src/core/debug.hpp include/sirius/src/core/env/env.hpp +include/sirius/src/core/expected.hpp include/sirius/src/core/fft/fft.hpp include/sirius/src/core/fft/fft3d_grid.hpp include/sirius/src/core/fft/gvec.hpp @@ -43,6 +44,7 @@ include/sirius/src/core/hdf5_tree.hpp include/sirius/src/core/json.hpp include/sirius/src/core/la/blacs_grid.hpp include/sirius/src/core/la/blas_lapack.h +include/sirius/src/core/la/dlaf.hpp include/sirius/src/core/la/dmatrix.hpp include/sirius/src/core/la/eigenproblem.hpp include/sirius/src/core/la/eigensolver.hpp @@ -139,6 +141,8 @@ include/sirius/src/nlcglib/overlap.hpp include/sirius/src/nlcglib/preconditioner/diag_mm.hpp include/sirius/src/nlcglib/preconditioner/ultrasoft_precond_k.hpp include/sirius/src/nlcglib/ultrasoft_precond.hpp +include/sirius/src/potential/dftd3_correction.hpp +include/sirius/src/potential/dftd4_correction.hpp include/sirius/src/potential/potential.hpp include/sirius/src/potential/xc_functional.hpp include/sirius/src/potential/xc_functional_base.hpp @@ -180,6 +184,8 @@ lib/cmake/sirius/siriusTargets.cmake lib/cmake/sirius_cxx/cudalibs_target.cmake lib/cmake/sirius_cxx/hdf5_target.cmake lib/cmake/sirius_cxx/modules/FindCRAY_LIBSCI.cmake +lib/cmake/sirius_cxx/modules/FindDFTD3.cmake +lib/cmake/sirius_cxx/modules/FindDFTD4.cmake lib/cmake/sirius_cxx/modules/FindElpa.cmake lib/cmake/sirius_cxx/modules/FindLibSPG.cmake lib/cmake/sirius_cxx/modules/FindLibVDWXC.cmake diff --git a/science/spheral/Makefile b/science/spheral/Makefile index da4a51d13363..ca4af45f614b 100644 --- a/science/spheral/Makefile +++ b/science/spheral/Makefile @@ -1,7 +1,7 @@ PORTNAME= spheral DISTVERSIONPREFIX= v DISTVERSION= 2025.06.1 -PORTREVISION= 1 +PORTREVISION= 2 CATEGORIES= science # physics MAINTAINER= yuri@FreeBSD.org diff --git a/science/step/distinfo b/science/step/distinfo index 2c5c6332d628..21ad428a5628 100644 --- a/science/step/distinfo +++ b/science/step/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1759875004 -SHA256 (KDE/release-service/25.08.2/step-25.08.2.tar.xz) = c00d24fff1645eb2496a615e8e4736544ee35fd38cc1b84b735e5a251ac82c33 -SIZE (KDE/release-service/25.08.2/step-25.08.2.tar.xz) = 1016200 +TIMESTAMP = 1762264758 +SHA256 (KDE/release-service/25.08.3/step-25.08.3.tar.xz) = b1ddce4f52a0b75188616c062be4fa7ad5d3d7725c211ec011719a9ad27e86f9 +SIZE (KDE/release-service/25.08.3/step-25.08.3.tar.xz) = 1016244 diff --git a/science/tblite/Makefile b/science/tblite/Makefile index f968a9897145..c1314fe73bb0 100644 --- a/science/tblite/Makefile +++ b/science/tblite/Makefile @@ -11,6 +11,7 @@ WWW= https://tblite.readthedocs.io/ \ LICENSE= LGPL3+ LICENSE_FILE= ${WRKSRC}/COPYING.LESSER +BROKEN= compilation fails after science/dftd4 update, see https://github.com/tblite/tblite/issues/296 .if !exists(/usr/include/omp.h) BROKEN= requires OpenMP support that is missing on this architecture .endif diff --git a/science/vipster/Makefile b/science/vipster/Makefile index 18acb86d904d..b169d9fafff8 100644 --- a/science/vipster/Makefile +++ b/science/vipster/Makefile @@ -1,8 +1,8 @@ PORTNAME= vipster DISTVERSIONPREFIX= v DISTVERSION= 1.19.1b-109 -PORTREVISION= 1 DISTVERSIONSUFFIX= -gfb4a6ed +PORTREVISION= 2 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org diff --git a/science/xtb/Makefile b/science/xtb/Makefile index e3e2acdca569..ed052e598396 100644 --- a/science/xtb/Makefile +++ b/science/xtb/Makefile @@ -4,7 +4,7 @@ DISTVERSION= 6.5.1 PORTREVISION= 4 CATEGORIES= science -MAINTAINER= ports@FreeBSD.org +MAINTAINER= yuri@FreeBSD.org COMMENT= Semiempirical Extended Tight-Binding Program Package WWW= https://github.com/grimme-lab/xtb |