LICENSE
MANIFEST.in
README.md
setup.cfg
setup.py
biobb_cp2k/__init__.py
biobb_cp2k/py.typed
biobb_cp2k.egg-info/PKG-INFO
biobb_cp2k.egg-info/SOURCES.txt
biobb_cp2k.egg-info/dependency_links.txt
biobb_cp2k.egg-info/entry_points.txt
biobb_cp2k.egg-info/requires.txt
biobb_cp2k.egg-info/top_level.txt
biobb_cp2k/cp2k/__init__.py
biobb_cp2k/cp2k/common.py
biobb_cp2k/cp2k/cp2k_prep.py
biobb_cp2k/cp2k/cp2k_run.py
biobb_cp2k/cp2k/cp2k_data/.DS_Store
biobb_cp2k/cp2k/cp2k_data/ALL_BASIS_SETS
biobb_cp2k/cp2k/cp2k_data/ALL_POTENTIALS
biobb_cp2k/cp2k/cp2k_data/AcPP1_POTENTIALS
biobb_cp2k/cp2k/cp2k_data/BASIS_ADMM
biobb_cp2k/cp2k/cp2k_data/BASIS_ADMM_MOLOPT
biobb_cp2k/cp2k/cp2k_data/BASIS_ADMM_UZH
biobb_cp2k/cp2k/cp2k_data/BASIS_LRIGPW_AUXMOLOPT
biobb_cp2k/cp2k/cp2k_data/BASIS_MINIX
biobb_cp2k/cp2k/cp2k_data/BASIS_MOLOPT
biobb_cp2k/cp2k/cp2k_data/BASIS_MOLOPT_AcPP1
biobb_cp2k/cp2k/cp2k_data/BASIS_MOLOPT_LnPP1
biobb_cp2k/cp2k/cp2k_data/BASIS_MOLOPT_UCL
biobb_cp2k/cp2k/cp2k_data/BASIS_MOLOPT_UZH
biobb_cp2k/cp2k/cp2k_data/BASIS_RI_cc-TZ
biobb_cp2k/cp2k/cp2k_data/BASIS_SET
biobb_cp2k/cp2k/cp2k_data/BASIS_ZIJLSTRA
biobb_cp2k/cp2k/cp2k_data/BASIS_ccGRB_UZH
biobb_cp2k/cp2k/cp2k_data/BASIS_def2_QZVP_RI_ALL
biobb_cp2k/cp2k/cp2k_data/BASIS_pob
biobb_cp2k/cp2k/cp2k_data/ECP_POTENTIALS
biobb_cp2k/cp2k/cp2k_data/EMSL_BASIS_SETS
biobb_cp2k/cp2k/cp2k_data/GTH_BASIS_SETS
biobb_cp2k/cp2k/cp2k_data/GTH_POTENTIALS
biobb_cp2k/cp2k/cp2k_data/HFX_BASIS
biobb_cp2k/cp2k/cp2k_data/HF_POTENTIALS
biobb_cp2k/cp2k/cp2k_data/LnPP1_POTENTIALS
biobb_cp2k/cp2k/cp2k_data/MM_POTENTIAL
biobb_cp2k/cp2k/cp2k_data/NLCC_POTENTIALS
biobb_cp2k/cp2k/cp2k_data/POTENTIAL
biobb_cp2k/cp2k/cp2k_data/POTENTIAL_UZH
biobb_cp2k/cp2k/cp2k_data/README.md
biobb_cp2k/cp2k/cp2k_data/dftd3.dat
biobb_cp2k/cp2k/cp2k_data/nm12_parameters.xml
biobb_cp2k/cp2k/cp2k_data/rVV10_kernel_table.dat
biobb_cp2k/cp2k/cp2k_data/t_c_g.dat
biobb_cp2k/cp2k/cp2k_data/t_sh_p_s_c.dat
biobb_cp2k/cp2k/cp2k_data/vdW_kernel_table.dat
biobb_cp2k/cp2k/cp2k_data/xTB_parameters
biobb_cp2k/cp2k/cp2k_data/DFTB/.DS_Store
biobb_cp2k/cp2k/cp2k_data/DFTB/uff_table
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/bb
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/bc
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/bh
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/bn
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/cb
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/cc
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/cf
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/ch
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/clcl_exp
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/clk_exp
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/clli_exp
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/clna_exp
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/cn
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/co
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/csc
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/csi
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/fc
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/ff
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/fh
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/hb
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/hh
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/hh0
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/kcl_exp
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/kk_exp
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/licl_exp
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/lili_exp
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/momo
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/mos
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/nacl_exp
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/nana_exp
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/nb
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/nbnb
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/nbs
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/nc
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/nh
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/nn
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/no
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/nonscc_parameter
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/nsc
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/nsi
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/oc
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/oh
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/on
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/oo
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/osi
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/osi-d
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/pp
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/scc
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/scn
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/scsc
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/sic
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/sih
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/sih-d
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/sin
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/sio
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/sio-d
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/sisi
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/sisi-d
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/smo
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/snb
biobb_cp2k/cp2k/cp2k_data/DFTB/nonscc/ss
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/cc.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/ch.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/cn.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/co.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/cp.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/cs.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/czn.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/hc.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/hh.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/hn.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/ho.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/ho_modi.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/hp.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/hs.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/hzn.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/nc.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/nh.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/nn.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/no.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/np.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/ns.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/nzn.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/oc.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/oh.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/oh_modi.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/on.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/oo.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/oo_modi.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/op.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/os.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/ozn.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/pc.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/ph.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/pn.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/po.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/pp.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/ps.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/sc.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/scc_parameter
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/sh.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/sn.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/so.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/sp.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/ss.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/szn.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/uff_table
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/znc.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/znh.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/znn.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/zno.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/zns.spl
biobb_cp2k/cp2k/cp2k_data/DFTB/scc/znzn.spl
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/README.md
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.001.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.008.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/input.nn
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/scaling.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.001.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.008.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/input.nn
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/scaling.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.001.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.008.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/input.nn
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/scaling.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.001.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.008.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/input.nn
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/scaling.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.001.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.008.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/input.nn
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/scaling.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.001.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.008.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/input.nn
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/scaling.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.001.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.008.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/input.nn
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/scaling.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.001.data
biobb_cp2k/cp2k/cp2k_data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.008.data
biobb_cp2k/cp2k/cp2k_data/xc_section/HF-3c.sec
biobb_cp2k/cp2k/cp2k_data/xc_section/PBE.sec
biobb_cp2k/cp2k/cp2k_data/xc_section/WB97X_2LP.sec
biobb_cp2k/cp2k/cp2k_data/xc_section/WB97X_2TQZ.sec
biobb_cp2k/cp2k/cp2k_data/xc_section/vdW-DF-cx.sec
biobb_cp2k/cp2k/cp2k_data/xc_section/vdW-DF-cx0p.sec
biobb_cp2k/cp2k/cp2k_data/xc_section/vdW-DF-optB88.sec
biobb_cp2k/cp2k/cp2k_data/xc_section/vdW-DF-optPBE.sec
biobb_cp2k/cp2k/cp2k_data/xc_section/vdW-DF1-C09.sec
biobb_cp2k/cp2k/cp2k_data/xc_section/vdW-DF1.sec
biobb_cp2k/cp2k/cp2k_data/xc_section/vdW-DF2-b86r.sec
biobb_cp2k/cp2k/cp2k_data/xc_section/vdW-DF2.sec
biobb_cp2k/cp2k/cp2k_in/cp2k_energy.inp
biobb_cp2k/cp2k/cp2k_in/cp2k_geom_opt.inp
biobb_cp2k/cp2k/cp2k_in/cp2k_md.inp
biobb_cp2k/cp2k/cp2k_in/cp2k_mp2.inp
biobb_cp2k/utils/cp2k_cell.py