Date: Mon, 02 Feb 2026 02:20:12 +0000
From: Yuri Victorovich <yuri@FreeBSD.org>
To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org
Subject: git: b846d24c741b - main - science/cp2k{,-data}: update 2025.2=?utf-8?Q? =E2=86=92 202?=6.1
Message-ID: <698009dc.39765.437a9e2@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=b846d24c741b3debe34a412163765ba4682ffbfb commit b846d24c741b3debe34a412163765ba4682ffbfb Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2026-02-01 23:33:40 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2026-02-02 02:20:09 +0000 science/cp2k{,-data}: update 2025.2 → 2026.1 --- science/cp2k-data/Makefile | 2 +- science/cp2k-data/distinfo | 6 +++--- science/cp2k-data/pkg-plist | 3 +++ science/cp2k/Makefile | 12 +++++++++-- science/cp2k/distinfo | 6 +++--- .../files/patch-cmake_CompilerConfiguration.cmake | 10 ++++----- science/cp2k/pkg-plist | 25 ++++++++++++++++++---- 7 files changed, 46 insertions(+), 18 deletions(-) diff --git a/science/cp2k-data/Makefile b/science/cp2k-data/Makefile index bc2ad72bb356..6fdc91784887 100644 --- a/science/cp2k-data/Makefile +++ b/science/cp2k-data/Makefile @@ -1,6 +1,6 @@ PORTNAME= cp2k-data DISTVERSIONPREFIX= v -DISTVERSION= 2025.2 +DISTVERSION= 2026.1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org diff --git a/science/cp2k-data/distinfo b/science/cp2k-data/distinfo index 264eccf26d02..60a626e66aa1 100644 --- a/science/cp2k-data/distinfo +++ b/science/cp2k-data/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1753646804 -SHA256 (cp2k-cp2k-v2025.2_GH0.tar.gz) = 02432be1f6b56bab1d4b43e86e28ba495405d6f4015f2610f3376d56495ef74b -SIZE (cp2k-cp2k-v2025.2_GH0.tar.gz) = 88095973 +TIMESTAMP = 1769980489 +SHA256 (cp2k-cp2k-v2026.1_GH0.tar.gz) = 8a89986621d9c6f1d835d52dfa1e028cf08a934169a21b5989408f74232ccef7 +SIZE (cp2k-cp2k-v2026.1_GH0.tar.gz) = 90177505 diff --git a/science/cp2k-data/pkg-plist b/science/cp2k-data/pkg-plist index 27d24338488a..52161c5041fc 100644 --- a/science/cp2k-data/pkg-plist +++ b/science/cp2k-data/pkg-plist @@ -8,6 +8,7 @@ %%DATADIR%%/BASIS_ADMM_MOLOPT %%DATADIR%%/BASIS_ADMM_UZH %%DATADIR%%/BASIS_ADMM_ae +%%DATADIR%%/BASIS_AUG_MOLOPT %%DATADIR%%/BASIS_LRIGPW_AUXMOLOPT %%DATADIR%%/BASIS_MINBAS %%DATADIR%%/BASIS_MINIX @@ -20,6 +21,7 @@ %%DATADIR%%/BASIS_MOLOPT_UCL %%DATADIR%%/BASIS_MOLOPT_UZH %%DATADIR%%/BASIS_PERIODIC_GW +%%DATADIR%%/BASIS_RI_AUG_MOLOPT %%DATADIR%%/BASIS_RI_MOLOPT %%DATADIR%%/BASIS_RI_cc-TZ %%DATADIR%%/BASIS_SET @@ -198,6 +200,7 @@ %%DATADIR%%/NNP/protH2Ocluster-jctc2020-nnp/scaling.data %%DATADIR%%/NNP/protH2Ocluster-jctc2020-nnp/weights.001.data %%DATADIR%%/NNP/protH2Ocluster-jctc2020-nnp/weights.008.data +%%DATADIR%%/NUCLEAR_BASIS_SETS %%DATADIR%%/NequIP/water-deployed-neq060dp.pth %%DATADIR%%/NequIP/water-deployed-neq060sp.pth %%DATADIR%%/POTENTIAL diff --git a/science/cp2k/Makefile b/science/cp2k/Makefile index e886894e59e5..d57c3e43a6a5 100644 --- a/science/cp2k/Makefile +++ b/science/cp2k/Makefile @@ -1,6 +1,6 @@ PORTNAME= cp2k DISTVERSIONPREFIX= v -DISTVERSION= 2025.2 +DISTVERSION= 2026.1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -61,6 +61,14 @@ do-test: install ./tests/do_regtest.py ${BUILD_WRKSRC}/bin ${EXE_VERSION} # build instructions: https://github.com/cp2k/cp2k/blob/master/INSTALL.md -# tests as of 2025.2: Summary: correct: 3009 / 3012; failed: 3; 141min + +# tests as of 2026.1: +# Number of FAILED tests 0 +# Number of WRONG tests 0 +# Number of CORRECT tests 3038 +# Total number of tests 3038 +# +# Summary: correct: 3038 / 3038; 20min +# Status: OK .include <bsd.port.mk> diff --git a/science/cp2k/distinfo b/science/cp2k/distinfo index aee1bed85e63..43fddd4149ba 100644 --- a/science/cp2k/distinfo +++ b/science/cp2k/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1753641251 -SHA256 (cp2k-cp2k-v2025.2_GH0.tar.gz) = 02432be1f6b56bab1d4b43e86e28ba495405d6f4015f2610f3376d56495ef74b -SIZE (cp2k-cp2k-v2025.2_GH0.tar.gz) = 88095973 +TIMESTAMP = 1769980575 +SHA256 (cp2k-cp2k-v2026.1_GH0.tar.gz) = 8a89986621d9c6f1d835d52dfa1e028cf08a934169a21b5989408f74232ccef7 +SIZE (cp2k-cp2k-v2026.1_GH0.tar.gz) = 90177505 diff --git a/science/cp2k/files/patch-cmake_CompilerConfiguration.cmake b/science/cp2k/files/patch-cmake_CompilerConfiguration.cmake index 3b5407d20736..91ac5075119c 100644 --- a/science/cp2k/files/patch-cmake_CompilerConfiguration.cmake +++ b/science/cp2k/files/patch-cmake_CompilerConfiguration.cmake @@ -1,6 +1,6 @@ ---- cmake/CompilerConfiguration.cmake.orig 2025-07-23 08:02:03 UTC +--- cmake/CompilerConfiguration.cmake.orig 2026-01-06 09:31:20 UTC +++ cmake/CompilerConfiguration.cmake -@@ -53,9 +53,9 @@ add_compile_options( +@@ -51,9 +51,9 @@ add_compile_options( # Release add_compile_options( @@ -13,20 +13,20 @@ ) # Generic -@@ -67,9 +67,9 @@ add_compile_options( +@@ -65,9 +65,9 @@ add_compile_options( # Debug add_compile_options( - "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O1;-march=native;-mtune=native>" - "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O1;-march=native;-mtune=native>" -- "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O1;-march=native;-mtune=native>" +- "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O1;-march=native;-mtune=native;-Wall;-Wextra;-Werror>" + "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O1>" + "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O1>" + "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O1>" ) add_compile_options( "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-fsanitize=leak;-Werror=realloc-lhs>" -@@ -100,7 +100,7 @@ add_compile_options( +@@ -107,7 +107,7 @@ add_compile_options( # Address Sanitizer add_compile_options( diff --git a/science/cp2k/pkg-plist b/science/cp2k/pkg-plist index bc47f0049444..8b1b2fa5370e 100644 --- a/science/cp2k/pkg-plist +++ b/science/cp2k/pkg-plist @@ -3,6 +3,7 @@ bin/dbm_miniapp%%SUFFIX%% bin/dbt_tas_unittest%%SUFFIX%% bin/dbt_unittest%%SUFFIX%% bin/dumpdcd%%SUFFIX%% +bin/gemm_square_unittest%%SUFFIX%% bin/graph%%SUFFIX%% bin/grid_miniapp%%SUFFIX%% bin/grid_unittest%%SUFFIX%% @@ -285,6 +286,7 @@ include/cp2k/mod_files/embed_main.mod include/cp2k/mod_files/embed_types.mod include/cp2k/mod_files/energy_corrections.mod include/cp2k/mod_files/environment.mod +include/cp2k/mod_files/erf_complex.mod include/cp2k/mod_files/eri_mme_error_control.mod include/cp2k/mod_files/eri_mme_gaussian.mod include/cp2k/mod_files/eri_mme_integrate.mod @@ -381,7 +383,6 @@ include/cp2k/mod_files/group_dist_types.mod include/cp2k/mod_files/grrm_utils.mod include/cp2k/mod_files/gw_communication.mod include/cp2k/mod_files/gw_integrals.mod -include/cp2k/mod_files/gw_kp_to_real_space_and_back.mod include/cp2k/mod_files/gw_large_cell_gamma.mod include/cp2k/mod_files/gw_main.mod include/cp2k/mod_files/gw_small_cell_full_kp.mod @@ -508,6 +509,7 @@ include/cp2k/mod_files/kg_vertex_coloring_methods.mod include/cp2k/mod_files/kinds.mod include/cp2k/mod_files/kpoint_coulomb_2c.mod include/cp2k/mod_files/kpoint_io.mod +include/cp2k/mod_files/kpoint_k_r_trafo_simple.mod include/cp2k/mod_files/kpoint_methods.mod include/cp2k/mod_files/kpoint_transitional.mod include/cp2k/mod_files/kpoint_types.mod @@ -515,6 +517,7 @@ include/cp2k/mod_files/kpsym.mod include/cp2k/mod_files/lazy.mod include/cp2k/mod_files/lebedev.mod include/cp2k/mod_files/libcp2k.mod +include/cp2k/mod_files/libgrpp.mod include/cp2k/mod_files/libgrpp_integrals.mod include/cp2k/mod_files/libint_2c_3c.mod include/cp2k/mod_files/libint_wrapper.mod @@ -547,13 +550,11 @@ include/cp2k/mod_files/manybody_gal.mod include/cp2k/mod_files/manybody_gal21.mod include/cp2k/mod_files/manybody_nequip.mod include/cp2k/mod_files/manybody_potential.mod -include/cp2k/mod_files/manybody_quip.mod include/cp2k/mod_files/manybody_siepmann.mod include/cp2k/mod_files/manybody_tersoff.mod include/cp2k/mod_files/mao_basis.mod include/cp2k/mod_files/mao_methods.mod include/cp2k/mod_files/mao_optimizer.mod -include/cp2k/mod_files/mao_types.mod include/cp2k/mod_files/mao_wfn_analysis.mod include/cp2k/mod_files/mathconstants.mod include/cp2k/mod_files/mathlib.mod @@ -569,6 +570,8 @@ include/cp2k/mod_files/mc_move_control.mod include/cp2k/mod_files/mc_moves.mod include/cp2k/mod_files/mc_run.mod include/cp2k/mod_files/mc_types.mod +include/cp2k/mod_files/mcl_api.mod +include/cp2k/mod_files/mcl_requests.mod include/cp2k/mod_files/md_conserved_quantities.mod include/cp2k/mod_files/md_ener_types.mod include/cp2k/mod_files/md_energies.mod @@ -583,6 +586,8 @@ include/cp2k/mod_files/message_passing.mod include/cp2k/mod_files/metadynamics.mod include/cp2k/mod_files/metadynamics_types.mod include/cp2k/mod_files/metadynamics_utils.mod +include/cp2k/mod_files/mimic_communicator.mod +include/cp2k/mod_files/mimic_loop.mod include/cp2k/mod_files/min_basis_set.mod include/cp2k/mod_files/minbas_methods.mod include/cp2k/mod_files/minbas_wfn_analysis.mod @@ -655,6 +660,7 @@ include/cp2k/mod_files/negf_green_methods.mod include/cp2k/mod_files/negf_integr_cc.mod include/cp2k/mod_files/negf_integr_simpson.mod include/cp2k/mod_files/negf_integr_utils.mod +include/cp2k/mod_files/negf_io.mod include/cp2k/mod_files/negf_matrix_utils.mod include/cp2k/mod_files/negf_methods.mod include/cp2k/mod_files/negf_subgroup_types.mod @@ -812,11 +818,16 @@ include/cp2k/mod_files/qs_cdft_utils.mod include/cp2k/mod_files/qs_charge_mixing.mod include/cp2k/mod_files/qs_chargemol.mod include/cp2k/mod_files/qs_charges_types.mod +include/cp2k/mod_files/qs_cneo_ggrid.mod +include/cp2k/mod_files/qs_cneo_methods.mod +include/cp2k/mod_files/qs_cneo_types.mod +include/cp2k/mod_files/qs_cneo_utils.mod include/cp2k/mod_files/qs_collocate_density.mod include/cp2k/mod_files/qs_commutators.mod include/cp2k/mod_files/qs_condnum.mod include/cp2k/mod_files/qs_core_energies.mod include/cp2k/mod_files/qs_core_hamiltonian.mod +include/cp2k/mod_files/qs_core_matrices.mod include/cp2k/mod_files/qs_dcdr.mod include/cp2k/mod_files/qs_dcdr_ao.mod include/cp2k/mod_files/qs_dcdr_utils.mod @@ -990,6 +1001,7 @@ include/cp2k/mod_files/qs_spin_orbit.mod include/cp2k/mod_files/qs_subsys_methods.mod include/cp2k/mod_files/qs_subsys_types.mod include/cp2k/mod_files/qs_tddfpt2_assign.mod +include/cp2k/mod_files/qs_tddfpt2_bse_utils.mod include/cp2k/mod_files/qs_tddfpt2_densities.mod include/cp2k/mod_files/qs_tddfpt2_eigensolver.mod include/cp2k/mod_files/qs_tddfpt2_fhxc.mod @@ -1062,6 +1074,7 @@ include/cp2k/mod_files/rt_make_propagators.mod include/cp2k/mod_files/rt_projection_mo_utils.mod include/cp2k/mod_files/rt_propagation.mod include/cp2k/mod_files/rt_propagation_forces.mod +include/cp2k/mod_files/rt_propagation_ft.mod include/cp2k/mod_files/rt_propagation_methods.mod include/cp2k/mod_files/rt_propagation_output.mod include/cp2k/mod_files/rt_propagation_types.mod @@ -1304,6 +1317,7 @@ lib/cmake/cp2k/modules/FindLibVORI.cmake lib/cmake/cp2k/modules/FindLibXSMM.cmake lib/cmake/cp2k/modules/FindLibint2.cmake lib/cmake/cp2k/modules/FindMKL.cmake +lib/cmake/cp2k/modules/FindMiMiC.cmake lib/cmake/cp2k/modules/FindNVHPCBlas.cmake lib/cmake/cp2k/modules/FindOpenBLAS.cmake lib/cmake/cp2k/modules/FindPlumed.cmake @@ -1314,7 +1328,7 @@ lib/cmake/cp2k/modules/Findlibsmeagol.cmake lib/cmake/cp2k/modules/Finducc.cmake lib/cmake/cp2k/modules/cp2k_utils.cmake lib/libcp2k.so -lib/libcp2k.so.2025.2 +lib/libcp2k.so.2026.1 libdata/pkgconfig/libcp2k.pc %%DATADIR%%/data/ALL_BASIS_SETS %%DATADIR%%/data/ALL_POTENTIALS @@ -1326,6 +1340,7 @@ libdata/pkgconfig/libcp2k.pc %%DATADIR%%/data/BASIS_ADMM_MOLOPT %%DATADIR%%/data/BASIS_ADMM_UZH %%DATADIR%%/data/BASIS_ADMM_ae +%%DATADIR%%/data/BASIS_AUG_MOLOPT %%DATADIR%%/data/BASIS_LRIGPW_AUXMOLOPT %%DATADIR%%/data/BASIS_MINBAS %%DATADIR%%/data/BASIS_MINIX @@ -1338,6 +1353,7 @@ libdata/pkgconfig/libcp2k.pc %%DATADIR%%/data/BASIS_MOLOPT_UCL %%DATADIR%%/data/BASIS_MOLOPT_UZH %%DATADIR%%/data/BASIS_PERIODIC_GW +%%DATADIR%%/data/BASIS_RI_AUG_MOLOPT %%DATADIR%%/data/BASIS_RI_MOLOPT %%DATADIR%%/data/BASIS_RI_cc-TZ %%DATADIR%%/data/BASIS_SET @@ -1516,6 +1532,7 @@ libdata/pkgconfig/libcp2k.pc %%DATADIR%%/data/NNP/protH2Ocluster-jctc2020-nnp/scaling.data %%DATADIR%%/data/NNP/protH2Ocluster-jctc2020-nnp/weights.001.data %%DATADIR%%/data/NNP/protH2Ocluster-jctc2020-nnp/weights.008.data +%%DATADIR%%/data/NUCLEAR_BASIS_SETS %%DATADIR%%/data/NequIP/water-deployed-neq060dp.pth %%DATADIR%%/data/NequIP/water-deployed-neq060sp.pth %%DATADIR%%/data/POTENTIALhome | help
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