cp2k-tools icon indicating copy to clipboard operation
cp2k-tools copied to clipboard

parsing of .restart files does not work properly

Open KanySUI opened this issue 6 years ago • 0 comments

Some sections in the restart file i.e. &VELOCITY 4.7881176886552909E-05 3.8830873531258781E-05 3.5516214911924149E-04 -1.7655812050904643E-04 -1.1969433249073194E-05 2.3291709597194642E-04 9.9546839712300560E-06 -6.7196397419956914E-05 6.8007594046185806E-05 1.1744969480889136E-06 9.3343337369569500E-05 1.5693104928240497E-04 &POTENTIAL 2 5 0.4100000000000000E+00 1 -0.6392081810000000E+01 2 0.3395386400000000E+00 2 0.1521898983000000E+02 -0.4934523210000000E+01 0.6370442080000000E+01 0.3784741600000000E+00 1 0.4338775270000000E+01 # Potential name: GTH-PBE-Q7 for symbol: CL # Potential read from the potential filename: ./GTH_POTENTIALS &END POTENTIAL

cannot be parsed correctly. possible issue the first letter / symbol of each line is used as key

                    "basis_set": "DZVP-MOLOPT-SR-GTH",
                    "potential": [
                        "GTH-PBE-q7",
                        {
                            "2": [
                                5,
                                null
                            ],
                            "0": [
                                [
                                    0.41,
                                    1,
                                    -6.39208181
                                ],
                                [
                                    0.33953864,
                                    2,
                                    15.21898983,
                                    -4.93452321
                                ],
                                6.37044208,
                                [
                                    0.37847416,
                                    1,
                                    4.33877527
                                ]
                            ]
                        }
                    ],
                    "_": "Cl"
                }
            ],
            "to

KanySUI avatar May 22 '19 13:05 KanySUI