diff --git a/science/cp2k-data/Makefile b/science/cp2k-data/Makefile index 9570a55a9cb8..6e70066d6512 100644 --- a/science/cp2k-data/Makefile +++ b/science/cp2k-data/Makefile @@ -1,23 +1,23 @@ PORTNAME= cp2k-data DISTVERSIONPREFIX= v -DISTVERSION= 7.1.0 +DISTVERSION= 9.1.0 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Data for cp2k quantum chemistry package LICENSE= GPLv2+ USE_GITHUB= yes GH_ACCOUNT= cp2k GH_PROJECT= cp2k NO_BUILD= yes NO_ARCH= yes DATADIR= ${PREFIX}/share/cp2k do-install: cd ${WRKSRC}/data && ${COPYTREE_SHARE} . ${STAGEDIR}${DATADIR} .include diff --git a/science/cp2k-data/distinfo b/science/cp2k-data/distinfo index 570c13a55645..25011c281144 100644 --- a/science/cp2k-data/distinfo +++ b/science/cp2k-data/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1577257727 -SHA256 (cp2k-cp2k-v7.1.0_GH0.tar.gz) = e244f76d7e1e98da7e4e4b2e6cefb723fa1205cfae4f94739413be74952e8b4e -SIZE (cp2k-cp2k-v7.1.0_GH0.tar.gz) = 79174425 +TIMESTAMP = 1653346897 +SHA256 (cp2k-cp2k-v9.1.0_GH0.tar.gz) = e0cd859e506435a38454eeaaa3bc2c1656ffd5d22698062957c84f8b4f426126 +SIZE (cp2k-cp2k-v9.1.0_GH0.tar.gz) = 76638939 diff --git a/science/cp2k-data/pkg-plist b/science/cp2k-data/pkg-plist index 6dec99a22097..eaf23bff58e8 100644 --- a/science/cp2k-data/pkg-plist +++ b/science/cp2k-data/pkg-plist @@ -1,156 +1,195 @@ %%DATADIR%%/ALL_BASIS_SETS %%DATADIR%%/ALL_POTENTIALS +%%DATADIR%%/AcPP1_POTENTIALS %%DATADIR%%/BASIS_ADMM %%DATADIR%%/BASIS_ADMM_MOLOPT +%%DATADIR%%/BASIS_ADMM_UZH %%DATADIR%%/BASIS_LRIGPW_AUXMOLOPT %%DATADIR%%/BASIS_MINIX %%DATADIR%%/BASIS_MOLOPT +%%DATADIR%%/BASIS_MOLOPT_AcPP1 %%DATADIR%%/BASIS_MOLOPT_LnPP1 %%DATADIR%%/BASIS_MOLOPT_UCL +%%DATADIR%%/BASIS_MOLOPT_UZH %%DATADIR%%/BASIS_RI_cc-TZ %%DATADIR%%/BASIS_SET %%DATADIR%%/BASIS_ZIJLSTRA +%%DATADIR%%/BASIS_ccGRB_UZH %%DATADIR%%/BASIS_def2_QZVP_RI_ALL %%DATADIR%%/BASIS_pob %%DATADIR%%/DFTB/nonscc/bb %%DATADIR%%/DFTB/nonscc/bc %%DATADIR%%/DFTB/nonscc/bh %%DATADIR%%/DFTB/nonscc/bn %%DATADIR%%/DFTB/nonscc/cb %%DATADIR%%/DFTB/nonscc/cc %%DATADIR%%/DFTB/nonscc/cf %%DATADIR%%/DFTB/nonscc/ch %%DATADIR%%/DFTB/nonscc/clcl_exp %%DATADIR%%/DFTB/nonscc/clk_exp %%DATADIR%%/DFTB/nonscc/clli_exp %%DATADIR%%/DFTB/nonscc/clna_exp %%DATADIR%%/DFTB/nonscc/cn %%DATADIR%%/DFTB/nonscc/co %%DATADIR%%/DFTB/nonscc/csc %%DATADIR%%/DFTB/nonscc/csi %%DATADIR%%/DFTB/nonscc/fc %%DATADIR%%/DFTB/nonscc/ff %%DATADIR%%/DFTB/nonscc/fh %%DATADIR%%/DFTB/nonscc/hb %%DATADIR%%/DFTB/nonscc/hh %%DATADIR%%/DFTB/nonscc/hh0 %%DATADIR%%/DFTB/nonscc/kcl_exp %%DATADIR%%/DFTB/nonscc/kk_exp %%DATADIR%%/DFTB/nonscc/licl_exp %%DATADIR%%/DFTB/nonscc/lili_exp %%DATADIR%%/DFTB/nonscc/momo %%DATADIR%%/DFTB/nonscc/mos %%DATADIR%%/DFTB/nonscc/nacl_exp %%DATADIR%%/DFTB/nonscc/nana_exp %%DATADIR%%/DFTB/nonscc/nb %%DATADIR%%/DFTB/nonscc/nbnb %%DATADIR%%/DFTB/nonscc/nbs %%DATADIR%%/DFTB/nonscc/nc %%DATADIR%%/DFTB/nonscc/nh %%DATADIR%%/DFTB/nonscc/nn %%DATADIR%%/DFTB/nonscc/no %%DATADIR%%/DFTB/nonscc/nonscc_parameter %%DATADIR%%/DFTB/nonscc/nsc %%DATADIR%%/DFTB/nonscc/nsi %%DATADIR%%/DFTB/nonscc/oc %%DATADIR%%/DFTB/nonscc/oh %%DATADIR%%/DFTB/nonscc/on %%DATADIR%%/DFTB/nonscc/oo %%DATADIR%%/DFTB/nonscc/osi %%DATADIR%%/DFTB/nonscc/osi-d %%DATADIR%%/DFTB/nonscc/pp %%DATADIR%%/DFTB/nonscc/scc %%DATADIR%%/DFTB/nonscc/scn %%DATADIR%%/DFTB/nonscc/scsc %%DATADIR%%/DFTB/nonscc/sic %%DATADIR%%/DFTB/nonscc/sih %%DATADIR%%/DFTB/nonscc/sih-d %%DATADIR%%/DFTB/nonscc/sin %%DATADIR%%/DFTB/nonscc/sio %%DATADIR%%/DFTB/nonscc/sio-d %%DATADIR%%/DFTB/nonscc/sisi %%DATADIR%%/DFTB/nonscc/sisi-d %%DATADIR%%/DFTB/nonscc/smo %%DATADIR%%/DFTB/nonscc/snb %%DATADIR%%/DFTB/nonscc/ss %%DATADIR%%/DFTB/scc/cc.spl %%DATADIR%%/DFTB/scc/ch.spl %%DATADIR%%/DFTB/scc/cn.spl %%DATADIR%%/DFTB/scc/co.spl %%DATADIR%%/DFTB/scc/cp.spl %%DATADIR%%/DFTB/scc/cs.spl %%DATADIR%%/DFTB/scc/czn.spl %%DATADIR%%/DFTB/scc/hc.spl %%DATADIR%%/DFTB/scc/hh.spl %%DATADIR%%/DFTB/scc/hn.spl %%DATADIR%%/DFTB/scc/ho.spl %%DATADIR%%/DFTB/scc/ho_modi.spl %%DATADIR%%/DFTB/scc/hp.spl %%DATADIR%%/DFTB/scc/hs.spl %%DATADIR%%/DFTB/scc/hzn.spl %%DATADIR%%/DFTB/scc/nc.spl %%DATADIR%%/DFTB/scc/nh.spl %%DATADIR%%/DFTB/scc/nn.spl %%DATADIR%%/DFTB/scc/no.spl %%DATADIR%%/DFTB/scc/np.spl %%DATADIR%%/DFTB/scc/ns.spl %%DATADIR%%/DFTB/scc/nzn.spl %%DATADIR%%/DFTB/scc/oc.spl %%DATADIR%%/DFTB/scc/oh.spl %%DATADIR%%/DFTB/scc/oh_modi.spl %%DATADIR%%/DFTB/scc/on.spl %%DATADIR%%/DFTB/scc/oo.spl %%DATADIR%%/DFTB/scc/oo_modi.spl %%DATADIR%%/DFTB/scc/op.spl %%DATADIR%%/DFTB/scc/os.spl %%DATADIR%%/DFTB/scc/ozn.spl %%DATADIR%%/DFTB/scc/pc.spl %%DATADIR%%/DFTB/scc/ph.spl %%DATADIR%%/DFTB/scc/pn.spl %%DATADIR%%/DFTB/scc/po.spl %%DATADIR%%/DFTB/scc/pp.spl %%DATADIR%%/DFTB/scc/ps.spl %%DATADIR%%/DFTB/scc/sc.spl %%DATADIR%%/DFTB/scc/scc_parameter %%DATADIR%%/DFTB/scc/sh.spl %%DATADIR%%/DFTB/scc/sn.spl %%DATADIR%%/DFTB/scc/so.spl %%DATADIR%%/DFTB/scc/sp.spl %%DATADIR%%/DFTB/scc/ss.spl %%DATADIR%%/DFTB/scc/szn.spl %%DATADIR%%/DFTB/scc/uff_table %%DATADIR%%/DFTB/scc/znc.spl %%DATADIR%%/DFTB/scc/znh.spl %%DATADIR%%/DFTB/scc/znn.spl %%DATADIR%%/DFTB/scc/zno.spl %%DATADIR%%/DFTB/scc/zns.spl %%DATADIR%%/DFTB/scc/znzn.spl %%DATADIR%%/DFTB/uff_table %%DATADIR%%/ECP_POTENTIALS %%DATADIR%%/EMSL_BASIS_SETS %%DATADIR%%/GTH_BASIS_SETS %%DATADIR%%/GTH_POTENTIALS %%DATADIR%%/HFX_BASIS %%DATADIR%%/HF_POTENTIALS %%DATADIR%%/LnPP1_POTENTIALS %%DATADIR%%/MM_POTENTIAL %%DATADIR%%/NLCC_POTENTIALS +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/README.md +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.001.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.008.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-2/input.nn +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-2/scaling.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.001.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.008.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-3/input.nn +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-3/scaling.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.001.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.008.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-4/input.nn +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-4/scaling.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.001.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.008.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-5/input.nn +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-5/scaling.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.001.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.008.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-6/input.nn +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-6/scaling.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.001.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.008.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-7/input.nn +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-7/scaling.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.001.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.008.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-8/input.nn +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-8/scaling.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.001.data +%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.008.data %%DATADIR%%/POTENTIAL -%%DATADIR%%/README +%%DATADIR%%/POTENTIAL_UZH +%%DATADIR%%/README.md %%DATADIR%%/dftd3.dat %%DATADIR%%/nm12_parameters.xml %%DATADIR%%/rVV10_kernel_table.dat %%DATADIR%%/t_c_g.dat %%DATADIR%%/t_sh_p_s_c.dat %%DATADIR%%/vdW_kernel_table.dat %%DATADIR%%/xTB_parameters %%DATADIR%%/xc_section/HF-3c.sec %%DATADIR%%/xc_section/PBE.sec %%DATADIR%%/xc_section/vdW-DF-cx.sec %%DATADIR%%/xc_section/vdW-DF-cx0p.sec %%DATADIR%%/xc_section/vdW-DF-optB88.sec %%DATADIR%%/xc_section/vdW-DF-optPBE.sec %%DATADIR%%/xc_section/vdW-DF1-C09.sec %%DATADIR%%/xc_section/vdW-DF1.sec %%DATADIR%%/xc_section/vdW-DF2-b86r.sec %%DATADIR%%/xc_section/vdW-DF2.sec