diff options
Diffstat (limited to 'science/cp2k/pkg-plist')
| -rw-r--r-- | science/cp2k/pkg-plist | 50 |
1 files changed, 36 insertions, 14 deletions
diff --git a/science/cp2k/pkg-plist b/science/cp2k/pkg-plist index b502f43f6bfb..bc47f0049444 100644 --- a/science/cp2k/pkg-plist +++ b/science/cp2k/pkg-plist @@ -6,12 +6,15 @@ bin/dumpdcd%%SUFFIX%% bin/graph%%SUFFIX%% bin/grid_miniapp%%SUFFIX%% bin/grid_unittest%%SUFFIX%% +bin/gx_ac_unittest%%SUFFIX%% bin/libcp2k_unittest%%SUFFIX%% 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/ace_nlist.mod +include/cp2k/mod_files/ace_wrapper.mod include/cp2k/mod_files/admm_dm_methods.mod include/cp2k/mod_files/admm_dm_types.mod include/cp2k/mod_files/admm_methods.mod @@ -59,6 +62,7 @@ include/cp2k/mod_files/arnoldi_data_methods.mod include/cp2k/mod_files/arnoldi_geev.mod include/cp2k/mod_files/arnoldi_methods.mod include/cp2k/mod_files/arnoldi_types.mod +include/cp2k/mod_files/arnoldi_vector.mod include/cp2k/mod_files/atom.mod include/cp2k/mod_files/atom_admm_methods.mod include/cp2k/mod_files/atom_basis.mod @@ -146,6 +150,7 @@ include/cp2k/mod_files/cp_control_types.mod include/cp2k/mod_files/cp_control_utils.mod include/cp2k/mod_files/cp_dbcsr_api.mod include/cp2k/mod_files/cp_dbcsr_cholesky.mod +include/cp2k/mod_files/cp_dbcsr_contrib.mod include/cp2k/mod_files/cp_dbcsr_cp2k_link.mod include/cp2k/mod_files/cp_dbcsr_diag.mod include/cp2k/mod_files/cp_dbcsr_operations.mod @@ -209,7 +214,6 @@ include/cp2k/mod_files/ct_types.mod include/cp2k/mod_files/cube_utils.mod include/cp2k/mod_files/d3_poly.mod include/cp2k/mod_files/damping_dipole_types.mod -include/cp2k/mod_files/dbcsr_vector.mod include/cp2k/mod_files/dbm_api.mod include/cp2k/mod_files/dbm_tests.mod include/cp2k/mod_files/dbt_allocate_wrap.mod @@ -354,6 +358,7 @@ include/cp2k/mod_files/generic_os_integrals.mod include/cp2k/mod_files/generic_shg_integrals.mod include/cp2k/mod_files/generic_shg_integrals_init.mod include/cp2k/mod_files/geo_opt.mod +include/cp2k/mod_files/gfun.mod include/cp2k/mod_files/glbopt_callback.mod include/cp2k/mod_files/glbopt_history.mod include/cp2k/mod_files/glbopt_input.mod @@ -370,6 +375,7 @@ include/cp2k/mod_files/gopt_param_types.mod include/cp2k/mod_files/graph_methods.mod include/cp2k/mod_files/graph_utils.mod include/cp2k/mod_files/graphcon.mod +include/cp2k/mod_files/greenx_interface.mod include/cp2k/mod_files/grid_api.mod include/cp2k/mod_files/group_dist_types.mod include/cp2k/mod_files/grrm_utils.mod @@ -380,6 +386,7 @@ 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 include/cp2k/mod_files/gw_utils.mod +include/cp2k/mod_files/hairy_probes.mod include/cp2k/mod_files/hartree_local_methods.mod include/cp2k/mod_files/hartree_local_types.mod include/cp2k/mod_files/hdf5_wrapper.mod @@ -505,7 +512,6 @@ include/cp2k/mod_files/kpoint_methods.mod include/cp2k/mod_files/kpoint_transitional.mod include/cp2k/mod_files/kpoint_types.mod include/cp2k/mod_files/kpsym.mod -include/cp2k/mod_files/lapack.mod include/cp2k/mod_files/lazy.mod include/cp2k/mod_files/lebedev.mod include/cp2k/mod_files/libcp2k.mod @@ -533,6 +539,7 @@ include/cp2k/mod_files/lri_optimize_ri_basis.mod include/cp2k/mod_files/lri_optimize_ri_basis_types.mod include/cp2k/mod_files/ls_matrix_exp.mod include/cp2k/mod_files/machine.mod +include/cp2k/mod_files/manybody_ace.mod include/cp2k/mod_files/manybody_allegro.mod include/cp2k/mod_files/manybody_deepmd.mod include/cp2k/mod_files/manybody_eam.mod @@ -790,6 +797,8 @@ include/cp2k/mod_files/qs_2nd_kernel_ao.mod include/cp2k/mod_files/qs_active_space_methods.mod include/cp2k/mod_files/qs_active_space_types.mod include/cp2k/mod_files/qs_active_space_utils.mod +include/cp2k/mod_files/qs_apt_fdiff_methods.mod +include/cp2k/mod_files/qs_apt_fdiff_types.mod include/cp2k/mod_files/qs_atomic_block.mod include/cp2k/mod_files/qs_band_structure.mod include/cp2k/mod_files/qs_basis_gradient.mod @@ -1001,10 +1010,6 @@ include/cp2k/mod_files/qs_tddfpt2_stda_utils.mod include/cp2k/mod_files/qs_tddfpt2_subgroups.mod include/cp2k/mod_files/qs_tddfpt2_types.mod include/cp2k/mod_files/qs_tddfpt2_utils.mod -include/cp2k/mod_files/qs_tddfpt_eigensolver.mod -include/cp2k/mod_files/qs_tddfpt_module.mod -include/cp2k/mod_files/qs_tddfpt_types.mod -include/cp2k/mod_files/qs_tddfpt_utils.mod include/cp2k/mod_files/qs_tensors.mod include/cp2k/mod_files/qs_tensors_types.mod include/cp2k/mod_files/qs_update_s_mstruct.mod @@ -1027,6 +1032,8 @@ include/cp2k/mod_files/replica_types.mod include/cp2k/mod_files/response_solver.mod include/cp2k/mod_files/restraint.mod include/cp2k/mod_files/ri_environment_methods.mod +include/cp2k/mod_files/rixs_methods.mod +include/cp2k/mod_files/rixs_types.mod include/cp2k/mod_files/rmsd.mod include/cp2k/mod_files/routine_map.mod include/cp2k/mod_files/rpa_communication.mod @@ -1135,6 +1142,9 @@ include/cp2k/mod_files/tamc_run.mod include/cp2k/mod_files/taper_types.mod include/cp2k/mod_files/task_list_methods.mod include/cp2k/mod_files/task_list_types.mod +include/cp2k/mod_files/tblite_interface.mod +include/cp2k/mod_files/tblite_ks_matrix.mod +include/cp2k/mod_files/tblite_types.mod include/cp2k/mod_files/thermal_region_types.mod include/cp2k/mod_files/thermal_region_utils.mod include/cp2k/mod_files/thermostat_mapping.mod @@ -1259,6 +1269,7 @@ include/cp2k/mod_files/xc_xbr_pbe_lda_hole_t_c_lr.mod include/cp2k/mod_files/xc_xlda_hole_t_c_lr.mod include/cp2k/mod_files/xc_xpbe_hole_t_c_lr.mod include/cp2k/mod_files/xc_xwpbe.mod +include/cp2k/mod_files/xmgrace.mod include/cp2k/mod_files/xray_diffraction.mod include/cp2k/mod_files/xtb_coulomb.mod include/cp2k/mod_files/xtb_eeq.mod @@ -1270,11 +1281,13 @@ 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_qresp.mod include/cp2k/mod_files/xtb_types.mod lib/cmake/cp2k/cp2kConfig.cmake lib/cmake/cp2k/cp2kConfigVersion.cmake lib/cmake/cp2k/cp2kTargets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/cp2k/cp2kTargets.cmake +lib/cmake/cp2k/modules/FindACE.cmake lib/cmake/cp2k/modules/FindArmpl.cmake lib/cmake/cp2k/modules/FindAtlas.cmake lib/cmake/cp2k/modules/FindBlas.cmake @@ -1288,28 +1301,25 @@ lib/cmake/cp2k/modules/FindGenericBLAS.cmake lib/cmake/cp2k/modules/FindLapack.cmake lib/cmake/cp2k/modules/FindLibVDWXC.cmake lib/cmake/cp2k/modules/FindLibVORI.cmake -lib/cmake/cp2k/modules/FindLibXC.cmake lib/cmake/cp2k/modules/FindLibXSMM.cmake lib/cmake/cp2k/modules/FindLibint2.cmake lib/cmake/cp2k/modules/FindMKL.cmake -lib/cmake/cp2k/modules/FindMetis.cmake lib/cmake/cp2k/modules/FindNVHPCBlas.cmake lib/cmake/cp2k/modules/FindOpenBLAS.cmake -lib/cmake/cp2k/modules/FindPEXSI.cmake lib/cmake/cp2k/modules/FindPlumed.cmake -lib/cmake/cp2k/modules/FindPtscotch.cmake -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/FindTrexIO.cmake +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.2025.1 +lib/libcp2k.so.2025.2 libdata/pkgconfig/libcp2k.pc %%DATADIR%%/data/ALL_BASIS_SETS %%DATADIR%%/data/ALL_POTENTIALS %%DATADIR%%/data/AcPP1_POTENTIALS +%%DATADIR%%/data/AcPP2_POTENTIALS %%DATADIR%%/data/Allegro/gra-water-deployed-neq060sp.pth %%DATADIR%%/data/Allegro/si-deployed-neq060dp.pth %%DATADIR%%/data/BASIS_ADMM @@ -1321,6 +1331,7 @@ libdata/pkgconfig/libcp2k.pc %%DATADIR%%/data/BASIS_MINIX %%DATADIR%%/data/BASIS_MOLOPT %%DATADIR%%/data/BASIS_MOLOPT_AcPP1 +%%DATADIR%%/data/BASIS_MOLOPT_AcPP2 %%DATADIR%%/data/BASIS_MOLOPT_LnPP1 %%DATADIR%%/data/BASIS_MOLOPT_LnPP2 %%DATADIR%%/data/BASIS_MOLOPT_PSI @@ -1448,7 +1459,7 @@ libdata/pkgconfig/libcp2k.pc %%DATADIR%%/data/DFTB/scc/zns.spl %%DATADIR%%/data/DFTB/scc/znzn.spl %%DATADIR%%/data/DFTB/uff_table -%%DATADIR%%/data/DeePMD/W.pb +%%DATADIR%%/data/DeePMD/water_dpa2.pth %%DATADIR%%/data/ECP_POTENTIALS %%DATADIR%%/data/ECP_POTENTIALS_pob-TZVP-rev2 %%DATADIR%%/data/EMSL_BASIS_SETS @@ -1494,6 +1505,17 @@ libdata/pkgconfig/libcp2k.pc %%DATADIR%%/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/scaling.data %%DATADIR%%/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.001.data %%DATADIR%%/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.008.data +%%DATADIR%%/data/NNP/protH2OHelium-interaction-nnp/input.nn +%%DATADIR%%/data/NNP/protH2OHelium-interaction-nnp/readme.md +%%DATADIR%%/data/NNP/protH2OHelium-interaction-nnp/scaling.data +%%DATADIR%%/data/NNP/protH2OHelium-interaction-nnp/weights.001.data +%%DATADIR%%/data/NNP/protH2OHelium-interaction-nnp/weights.002.data +%%DATADIR%%/data/NNP/protH2OHelium-interaction-nnp/weights.008.data +%%DATADIR%%/data/NNP/protH2Ocluster-jctc2020-nnp/input.nn +%%DATADIR%%/data/NNP/protH2Ocluster-jctc2020-nnp/readme.md +%%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/NequIP/water-deployed-neq060dp.pth %%DATADIR%%/data/NequIP/water-deployed-neq060sp.pth %%DATADIR%%/data/POTENTIAL |