libphexfile/pes_result_spec.md

{

"title": "My Simulation",
"description" : "some longer text about my simulation. that answers which purpose it serves", 
"begin" : "2018-01-01T12:00:00+0000",  /* Date at which the calculation started */
"end" : "2018-01-01T12:00:00+0000",  /* Date at which the calculation started */

// Followed by a list of coordinates that are being investigated in this simulation
// Contains anything that is needed to reconstruct the step-width into a proper scale
"coordinates":[
    {
        "name":"Dihedral C4 C23 C24 C6",
        "steps": 10,
        "step_width": 1,
        "from": 0,
        "unit": "radians",
        "fac": "1.57/10"
    },
    {
        "name":"Dihedral C23 C24 C6 C8",
        "steps": 10,
        "step_width": 1,
        "from": 0,
        "unit": "radians",
        "fac": "3.14/10"
    }
],

// list of excitations
"excitations": [
    "S0",
    "S1",
    "T1",
],

// a list of used methods to calculate the energy. this is bascally a free string
// that should include the basis set used, the method used and some crucial parameters
// if the person executing the simulation feels that it is important to note.
"methods": [
    "cc-eom/sto-3g",
    "cc-eom/aug-cc-pvdz",
    "scf/sto-3g",
    "scf/aug-cc-pvdz"
],

// the actual data of the format.
// It is organized in the following way:
// the first n entries of the list are the respective steps of the reaction coordinates
// that the contained energies belong to in the order that the reaction coordinates occur
// in the "coordinates"-field.
// They are followed by a n*m matrix representing the energies in different excitation
// states versus different methods that have been used in the simulation. The energy states
// represent the matrix columns whereas the methods represent the rows.
// The last element is a Geometry of that particular state in XYZ-format.
// The writing software is required to increment the coordinate steps most frequently
// at the right handside. And least frequently at the left side. This counting up must
// be represented in the order of the list elements of "energies".

// TODO: rephrase the last two sentences

"energies":[
    [
        0,0,[
           [591.1234, 591.0000, 571.0000],
           [591.1234, 595.0000, 581.0000],
           [591.1234, 598.0000, 595.0000],
           [591.1234, 590.0000, 591.0000]
        ], "<GEOMETRY REPRESENTATION IN XYZ FORMAT>"
    ],[
        0,1,[
           [591.1234, 591.0000, 571.0000],
           [591.1234, 595.0000, 581.0000],
           [591.1234, 598.0000, 595.0000],
           [591.1234, 590.0000, 591.0000]
        ], "<GEOMETRY REPRESENTATION IN XYZ FORMAT>"
    ] <…>, [
        9,9,[
           [591.1234, 591.0000, 571.0000],
           [591.1234, 595.0000, 581.0000],
           [591.1234, 598.0000, 595.0000],
           [591.1234, 590.0000, 591.0000]
        ], "<GEOMETRY REPRESENTATION IN XYZ FORMAT>"],
    ]
]

}