Date: Fri, 3 Jan 2025 10:27:46 GMT
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: 3ae06db27f58 - main - science/cp2k{,-data}: update 2024.3 =?utf-8?Q?=E2=86=92?= 2025.1
Message-ID: <202501031027.503ARkTC062719@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=3ae06db27f5813c7e43d39a53813a90e0e03660a commit 3ae06db27f5813c7e43d39a53813a90e0e03660a Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2025-01-03 08:57:31 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2025-01-03 10:27:39 +0000 science/cp2k{,-data}: update 2024.3 → 2025.1 Reported by: portscout --- science/cp2k-data/Makefile | 2 +- science/cp2k-data/distinfo | 6 +++--- science/cp2k-data/pkg-plist | 3 ++- science/cp2k/Makefile | 5 ++--- science/cp2k/distinfo | 6 +++--- science/cp2k/pkg-plist | 42 ++++++++++++++++++++++++++++++++++++++---- 6 files changed, 49 insertions(+), 15 deletions(-) diff --git a/science/cp2k-data/Makefile b/science/cp2k-data/Makefile index 7c907612d4d4..8bc9337cd7b9 100644 --- a/science/cp2k-data/Makefile +++ b/science/cp2k-data/Makefile @@ -1,6 +1,6 @@ PORTNAME= cp2k-data DISTVERSIONPREFIX= v -DISTVERSION= 2024.3 +DISTVERSION= 2025.1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org diff --git a/science/cp2k-data/distinfo b/science/cp2k-data/distinfo index 19d6fc05ded2..004194f14912 100644 --- a/science/cp2k-data/distinfo +++ b/science/cp2k-data/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1725945190 -SHA256 (cp2k-cp2k-v2024.3_GH0.tar.gz) = 2d439541b469ee75598ac934a9a3cd02b428e9d1bd26a1d110f706d453f146ef -SIZE (cp2k-cp2k-v2024.3_GH0.tar.gz) = 85449047 +TIMESTAMP = 1735891303 +SHA256 (cp2k-cp2k-v2025.1_GH0.tar.gz) = 9b58062b9aed51de06cb1248f5dbeab2741962f03eb72c4025b9d0533af1805e +SIZE (cp2k-cp2k-v2025.1_GH0.tar.gz) = 87315415 diff --git a/science/cp2k-data/pkg-plist b/science/cp2k-data/pkg-plist index 38fe443cbdc2..3e641bb9296c 100644 --- a/science/cp2k-data/pkg-plist +++ b/science/cp2k-data/pkg-plist @@ -203,7 +203,8 @@ %%DATADIR%%/t_c_g.dat %%DATADIR%%/t_sh_p_s_c.dat %%DATADIR%%/vdW_kernel_table.dat -%%DATADIR%%/xTB_parameters +%%DATADIR%%/xTB0_parameters +%%DATADIR%%/xTB1_parameters %%DATADIR%%/xc_section/CAM-B3LYP.sec %%DATADIR%%/xc_section/HF-3c.sec %%DATADIR%%/xc_section/PBE.sec diff --git a/science/cp2k/Makefile b/science/cp2k/Makefile index bfa54c6b8e78..871f6c3854ce 100644 --- a/science/cp2k/Makefile +++ b/science/cp2k/Makefile @@ -1,7 +1,6 @@ PORTNAME= cp2k DISTVERSIONPREFIX= v -DISTVERSION= 2024.3 -PORTREVISION= 1 +DISTVERSION= 2025.1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -58,7 +57,7 @@ PLIST_SUB= SUFFIX=.${EXE_VERSION} do-test: install @cd ${WRKSRC}/ && \ ${SETENV} ${MAKE_ENV} CP2K_STEM=${PREFIX}/bin/cp2k \ - ./tests/do_regtest.py x ${EXE_VERSION} + ./tests/do_regtest.py ${BUILD_WRKSRC}/bin ${EXE_VERSION} # build instructions: https://github.com/cp2k/cp2k/blob/master/INSTALL.md diff --git a/science/cp2k/distinfo b/science/cp2k/distinfo index 7b098cd32dec..e6c365e0e377 100644 --- a/science/cp2k/distinfo +++ b/science/cp2k/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1725945245 -SHA256 (cp2k-cp2k-v2024.3_GH0.tar.gz) = 2d439541b469ee75598ac934a9a3cd02b428e9d1bd26a1d110f706d453f146ef -SIZE (cp2k-cp2k-v2024.3_GH0.tar.gz) = 85449047 +TIMESTAMP = 1735886722 +SHA256 (cp2k-cp2k-v2025.1_GH0.tar.gz) = 9b58062b9aed51de06cb1248f5dbeab2741962f03eb72c4025b9d0533af1805e +SIZE (cp2k-cp2k-v2025.1_GH0.tar.gz) = 87315415 diff --git a/science/cp2k/pkg-plist b/science/cp2k/pkg-plist index bc4c988e1acf..b502f43f6bfb 100644 --- a/science/cp2k/pkg-plist +++ b/science/cp2k/pkg-plist @@ -11,6 +11,7 @@ bin/memory_utilities_unittest%%SUFFIX%% bin/nequip_unittest%%SUFFIX%% bin/parallel_rng_types_unittest%%SUFFIX%% bin/xyz2dcd%%SUFFIX%% +include/cp2k/libcp2k.h include/cp2k/mod_files/admm_dm_methods.mod include/cp2k/mod_files/admm_dm_types.mod include/cp2k/mod_files/admm_methods.mod @@ -98,6 +99,8 @@ include/cp2k/mod_files/block_p_types.mod include/cp2k/mod_files/bse_full_diag.mod include/cp2k/mod_files/bse_iterative.mod include/cp2k/mod_files/bse_main.mod +include/cp2k/mod_files/bse_print.mod +include/cp2k/mod_files/bse_properties.mod include/cp2k/mod_files/bse_util.mod include/cp2k/mod_files/bsse.mod include/cp2k/mod_files/callgraph.mod @@ -135,7 +138,9 @@ include/cp2k/mod_files/cp_array_utils.mod include/cp2k/mod_files/cp_blacs_env.mod include/cp2k/mod_files/cp_blacs_types.mod include/cp2k/mod_files/cp_cfm_basic_linalg.mod +include/cp2k/mod_files/cp_cfm_cholesky.mod include/cp2k/mod_files/cp_cfm_diag.mod +include/cp2k/mod_files/cp_cfm_dlaf_api.mod include/cp2k/mod_files/cp_cfm_types.mod include/cp2k/mod_files/cp_control_types.mod include/cp2k/mod_files/cp_control_utils.mod @@ -258,9 +263,13 @@ include/cp2k/mod_files/domain_submatrix_types.mod include/cp2k/mod_files/ec_efield_local.mod include/cp2k/mod_files/ec_env_types.mod include/cp2k/mod_files/ec_environment.mod +include/cp2k/mod_files/ec_external.mod include/cp2k/mod_files/ec_methods.mod include/cp2k/mod_files/ec_orth_solver.mod include/cp2k/mod_files/ed_analysis.mod +include/cp2k/mod_files/eeq_data.mod +include/cp2k/mod_files/eeq_input.mod +include/cp2k/mod_files/eeq_method.mod include/cp2k/mod_files/efield_tb_methods.mod include/cp2k/mod_files/efield_utils.mod include/cp2k/mod_files/eigenvalueproblems.mod @@ -427,6 +436,7 @@ include/cp2k/mod_files/input_cp2k_field.mod include/cp2k/mod_files/input_cp2k_force_eval.mod include/cp2k/mod_files/input_cp2k_free_energy.mod include/cp2k/mod_files/input_cp2k_global.mod +include/cp2k/mod_files/input_cp2k_harris.mod include/cp2k/mod_files/input_cp2k_hfx.mod include/cp2k/mod_files/input_cp2k_kpoints.mod include/cp2k/mod_files/input_cp2k_loc.mod @@ -455,6 +465,7 @@ include/cp2k/mod_files/input_cp2k_restarts_util.mod include/cp2k/mod_files/input_cp2k_rsgrid.mod include/cp2k/mod_files/input_cp2k_scf.mod include/cp2k/mod_files/input_cp2k_se.mod +include/cp2k/mod_files/input_cp2k_smeagol.mod include/cp2k/mod_files/input_cp2k_subsys.mod include/cp2k/mod_files/input_cp2k_tb.mod include/cp2k/mod_files/input_cp2k_thermostats.mod @@ -673,6 +684,7 @@ include/cp2k/mod_files/pao_ml.mod include/cp2k/mod_files/pao_ml_descriptor.mod include/cp2k/mod_files/pao_ml_gaussprocess.mod include/cp2k/mod_files/pao_ml_neuralnet.mod +include/cp2k/mod_files/pao_model.mod include/cp2k/mod_files/pao_optimizer.mod include/cp2k/mod_files/pao_param.mod include/cp2k/mod_files/pao_param_equi.mod @@ -810,6 +822,9 @@ include/cp2k/mod_files/qs_dftb_types.mod include/cp2k/mod_files/qs_dftb_utils.mod include/cp2k/mod_files/qs_diis.mod include/cp2k/mod_files/qs_diis_types.mod +include/cp2k/mod_files/qs_dispersion_cnum.mod +include/cp2k/mod_files/qs_dispersion_d2.mod +include/cp2k/mod_files/qs_dispersion_d3.mod include/cp2k/mod_files/qs_dispersion_d4.mod include/cp2k/mod_files/qs_dispersion_nonloc.mod include/cp2k/mod_files/qs_dispersion_pairpot.mod @@ -818,12 +833,12 @@ include/cp2k/mod_files/qs_dispersion_utils.mod include/cp2k/mod_files/qs_dos.mod include/cp2k/mod_files/qs_efield_berry.mod include/cp2k/mod_files/qs_efield_local.mod +include/cp2k/mod_files/qs_eht_guess.mod include/cp2k/mod_files/qs_elec_field.mod include/cp2k/mod_files/qs_electric_field_gradient.mod include/cp2k/mod_files/qs_elf_methods.mod include/cp2k/mod_files/qs_energy.mod include/cp2k/mod_files/qs_energy_init.mod -include/cp2k/mod_files/qs_energy_matrix_w.mod include/cp2k/mod_files/qs_energy_types.mod include/cp2k/mod_files/qs_energy_utils.mod include/cp2k/mod_files/qs_energy_window.mod @@ -857,6 +872,8 @@ include/cp2k/mod_files/qs_gcp_utils.mod include/cp2k/mod_files/qs_grid_atom.mod include/cp2k/mod_files/qs_gspace_mixing.mod include/cp2k/mod_files/qs_harmonics_atom.mod +include/cp2k/mod_files/qs_harris_types.mod +include/cp2k/mod_files/qs_harris_utils.mod include/cp2k/mod_files/qs_hash_table_functions.mod include/cp2k/mod_files/qs_initial_guess.mod include/cp2k/mod_files/qs_integral_utils.mod @@ -919,6 +936,7 @@ include/cp2k/mod_files/qs_neighbor_list_types.mod include/cp2k/mod_files/qs_neighbor_lists.mod include/cp2k/mod_files/qs_nl_hash_table_types.mod include/cp2k/mod_files/qs_nonscf.mod +include/cp2k/mod_files/qs_nonscf_utils.mod include/cp2k/mod_files/qs_o3c_methods.mod include/cp2k/mod_files/qs_o3c_types.mod include/cp2k/mod_files/qs_oce_methods.mod @@ -974,6 +992,7 @@ include/cp2k/mod_files/qs_tddfpt2_methods.mod include/cp2k/mod_files/qs_tddfpt2_operators.mod include/cp2k/mod_files/qs_tddfpt2_properties.mod include/cp2k/mod_files/qs_tddfpt2_restart.mod +include/cp2k/mod_files/qs_tddfpt2_smearing_methods.mod include/cp2k/mod_files/qs_tddfpt2_soc.mod include/cp2k/mod_files/qs_tddfpt2_soc_types.mod include/cp2k/mod_files/qs_tddfpt2_soc_utils.mod @@ -1023,9 +1042,13 @@ include/cp2k/mod_files/rpa_im_time_force_methods.mod include/cp2k/mod_files/rpa_im_time_force_types.mod include/cp2k/mod_files/rpa_main.mod include/cp2k/mod_files/rpa_rse.mod +include/cp2k/mod_files/rpa_sigma_functional.mod include/cp2k/mod_files/rpa_util.mod include/cp2k/mod_files/rs_methods.mod include/cp2k/mod_files/rs_pw_interface.mod +include/cp2k/mod_files/rt_bse.mod +include/cp2k/mod_files/rt_bse_io.mod +include/cp2k/mod_files/rt_bse_types.mod include/cp2k/mod_files/rt_delta_pulse.mod include/cp2k/mod_files/rt_hfx_utils.mod include/cp2k/mod_files/rt_make_propagators.mod @@ -1073,6 +1096,10 @@ include/cp2k/mod_files/shg_integrals_test.mod include/cp2k/mod_files/simpar_methods.mod include/cp2k/mod_files/simpar_types.mod include/cp2k/mod_files/sirius_interface.mod +include/cp2k/mod_files/smeagol_control_types.mod +include/cp2k/mod_files/smeagol_emtoptions.mod +include/cp2k/mod_files/smeagol_interface.mod +include/cp2k/mod_files/smeagol_matrix_utils.mod include/cp2k/mod_files/soc_pseudopotential_methods.mod include/cp2k/mod_files/soc_pseudopotential_utils.mod include/cp2k/mod_files/sockets_interface.mod @@ -1161,6 +1188,7 @@ include/cp2k/mod_files/topology_xyz.mod include/cp2k/mod_files/torch_api.mod include/cp2k/mod_files/transport.mod include/cp2k/mod_files/transport_env_types.mod +include/cp2k/mod_files/trexio_utils.mod include/cp2k/mod_files/uff_vdw_radii_table.mod include/cp2k/mod_files/util.mod include/cp2k/mod_files/velocity_verlet_control.mod @@ -1233,12 +1261,16 @@ include/cp2k/mod_files/xc_xpbe_hole_t_c_lr.mod include/cp2k/mod_files/xc_xwpbe.mod include/cp2k/mod_files/xray_diffraction.mod include/cp2k/mod_files/xtb_coulomb.mod +include/cp2k/mod_files/xtb_eeq.mod include/cp2k/mod_files/xtb_ehess.mod include/cp2k/mod_files/xtb_ehess_force.mod +include/cp2k/mod_files/xtb_hab_force.mod +include/cp2k/mod_files/xtb_hcore.mod +include/cp2k/mod_files/xtb_ks_matrix.mod include/cp2k/mod_files/xtb_matrices.mod include/cp2k/mod_files/xtb_parameters.mod +include/cp2k/mod_files/xtb_potentials.mod include/cp2k/mod_files/xtb_types.mod -include/cp2k/libcp2k.h lib/cmake/cp2k/cp2kConfig.cmake lib/cmake/cp2k/cp2kConfigVersion.cmake lib/cmake/cp2k/cp2kTargets-%%CMAKE_BUILD_TYPE%%.cmake @@ -1270,9 +1302,10 @@ lib/cmake/cp2k/modules/FindQuip.cmake lib/cmake/cp2k/modules/FindSCALAPACK.cmake lib/cmake/cp2k/modules/FindSCI.cmake lib/cmake/cp2k/modules/FindSuperLU.cmake +lib/cmake/cp2k/modules/Finducc.cmake lib/cmake/cp2k/modules/cp2k_utils.cmake lib/libcp2k.so -lib/libcp2k.so.2024.3 +lib/libcp2k.so.2025.1 libdata/pkgconfig/libcp2k.pc %%DATADIR%%/data/ALL_BASIS_SETS %%DATADIR%%/data/ALL_POTENTIALS @@ -1479,7 +1512,8 @@ libdata/pkgconfig/libcp2k.pc %%DATADIR%%/data/t_c_g.dat %%DATADIR%%/data/t_sh_p_s_c.dat %%DATADIR%%/data/vdW_kernel_table.dat -%%DATADIR%%/data/xTB_parameters +%%DATADIR%%/data/xTB0_parameters +%%DATADIR%%/data/xTB1_parameters %%DATADIR%%/data/xc_section/CAM-B3LYP.sec %%DATADIR%%/data/xc_section/HF-3c.sec %%DATADIR%%/data/xc_section/PBE.sec
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