orca-rs 0.1.1

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ORCA output parser

How it works

1. the parse function takes a filename and reads it to a String
2. the top-level parser reads line-by-line until a subsection can be identified
3. if a subsection is identified a sub-parser is invoked which reads the iterator until the section completes
4. resume at the top-level to identify and parse other sections

API

start with filename as input, return a dict with the different sections as keys

while reading a file, read until the start of a particular section is identified once identified, pass the buffer to an underlying parser that reads its section once complete, return to the caller

Strategy

The part of the log file that we want to parse looks like this:

The threshold for printing is 0.0100
Eigenvectors of the SOC matrix:

             E(cm-1)  Weight      Real         Imag     : Root  Spin  Ms
 STATE  0:      0.00
                      0.99999     -0.52498      0.85111 : 0     0     0
 STATE  1:  24397.10
                      0.30333     -0.07343      0.54584 : 1     1     0
                      0.34833      0.56926      0.15578 : 1     1    -1
                      0.34833      0.59019      0.00020 : 1     1     1
 STATE  2:  24397.11
                      0.69666     -0.11130      0.82721 : 1     1     0
                      0.15167     -0.37563     -0.10279 : 1     1    -1
                      0.15167     -0.38944     -0.00014 : 1     1     1
 STATE  3:  24397.32
                      0.50000     -0.42206     -0.56733 : 1     1    -1
                      0.50000      0.55669      0.43599 : 1     1     1
 STATE  4:  31302.57
                      0.99997      0.13305     -0.99110 : 1     0     0
 STATE  5:  40139.95
                      0.69647     -0.16888      0.81728 : 2     1     0
                      0.15176     -0.36760     -0.12896 : 2     1    -1
                      0.15176     -0.38861     -0.02731 : 2     1     1
 STATE  6:  40139.97
                      0.30352      0.09951     -0.54187 : 2     1     0
                      0.34824     -0.56103     -0.18296 : 2     1    -1
                      0.34824     -0.58943     -0.02832 : 2     1     1
 STATE  7:  40140.04
                      0.49999      0.68740      0.16573 : 2     1    -1
                      0.49999     -0.70677      0.02168 : 2     1     1
 STATE  8:  60781.67
                      0.30384      0.53968      0.11221 : 3     1     0
                      0.34808      0.19586     -0.55652 : 3     1    -1
                      0.34808      0.04220     -0.58847 : 3     1     1
 STATE  9:  60781.73
                      0.50000      0.18852     -0.68151 : 3     1    -1
                      0.50000     -0.00107      0.70710 : 3     1     1
 STATE 10:  60781.73
                      0.69615      0.82718      0.10921 : 3     1     0
                      0.15192     -0.10293      0.37594 : 3     1    -1
                      0.15192      0.00183      0.38977 : 3     1     1
 STATE 11:  63711.22
                      0.50000     -0.18851      0.68152 : 4     1    -1
                      0.50000      0.00017     -0.70711 : 4     1     1
 STATE 12:  63711.22
                      0.29304      0.53645      0.07259 : 4     1     0
                      0.35348      0.15832     -0.57307 : 4     1    -1
                      0.35348     -0.00032     -0.59454 : 4     1     1
 STATE 13:  63711.22
                      0.70696     -0.83717     -0.07817 : 4     1     0
                      0.14652      0.08628     -0.37293 : 4     1    -1
                      0.14652     -0.01575     -0.38246 : 4     1     1
 STATE 14:  69145.73
                      1.00000      0.99271      0.12050 : 2     0     0
 STATE 15:  71921.90
                      1.00000     -0.99141     -0.13081 : 3     0     0
 STATE 16:  75878.64
                      0.69770      0.11150     -0.82781 : 5     1     0
                      0.15115      0.37492      0.10287 : 5     1    -1
                      0.15115      0.38878      0.00000 : 5     1     1
 STATE 17:  75878.64
                      0.29901      0.13991     -0.52862 : 5     1     0
                      0.35049     -0.51452     -0.29286 : 5     1    -1
                      0.35050     -0.59203      0.00000 : 5     1     1
 STATE 18:  75878.64
                      0.49836     -0.63797     -0.30225 : 5     1    -1
                      0.49836      0.70594      0.00000 : 5     1     1
 STATE 19:  77467.36
                      1.00000     -0.19972      0.97985 : 4     0     0
 STATE 20:  84397.49
                      1.00000      0.13145     -0.99132 : 5     0     0

-------------------------
TD-DFT-EXCITATION SPECTRA

1. Identify the start of the eigenvectors block
2. inside the block, identify lines into enums -> header, state, component, end-of-block
3. this turns the lines into tokens -> next step is assemble tokens into actual vectors/higher-level objetcs