Some of my ORCA 5.0 scripts for automated analysis of DFT calculations. Feel free to use, steal some code or do whatever you like with it. 😉
Parses the states of a ORCA 5.0 TD-DFT Calculation to as csv file
use:
python orca_states.py FILE.out -t [THRESHOLD]Parameters
FILE.out> ORCA 5.0 output file-t/--thresholdminimum rate to be included 1 being 100%
Parses Population Analysis to .txt file
use:
python orca_pop.py FILE.out -p [POPULATION] -m [METAL]Parameters:
FILE.out> ORCA 5.0 output file-p/--populationPopulation Method, values: (mulliken(default),loewdin) (optional)-m/--metalMetal Atom e.g. Hg, Au, La, ... (optional)
Example Output:
# Sym Charge Pop
0 H 0.254273 0.000272
1 Ni -0.107624 0.005352
2 N -0.172276 -0.012352
3 N -0.111769 0.086219
4 N -0.130648 0.086136
5 N -0.180918 -0.013780
6 N -0.209544 0.002165
7 C -0.227174 0.124466
8 C -0.228493 -0.014463
9 H 0.152022 -0.000202
10 C -0.177105 0.084100
11 H 0.161446 -0.003997
12 C 0.022514 0.027617
13 C 0.166352 0.095768
14 C 0.156976 0.019557
15 C -0.264479 -0.042452
16 H 0.165535 0.002176
17 C -0.199369 0.049116
18 H 0.161973 -0.001502
19 C 0.077265 -0.084299
20 C 0.119779 0.287380
21 C 0.176976 -0.086449
22 C -0.271683 0.058499
23 H 0.165434 -0.001684
24 C -0.197861 -0.048022
25 H 0.162736 0.002184
26 C 0.069496 0.032887
27 C 0.157860 0.085380
28 C 0.121923 0.033472
29 C -0.261826 0.084049
30 H 0.162587 -0.003698
31 C -0.180679 -0.011020
32 H 0.155658 -0.000450
33 C -0.197986 0.126101
34 C 1.581959 -0.007770
35 C 0.095851 -0.007368
36 C -0.223020 0.003606
37 H 0.138383 -0.000212
38 C -0.134834 -0.001335
39 H 0.138606 0.000143
40 C -0.127800 0.003882
41 C -0.134188 -0.000555
42 H 0.138204 0.000178
43 C -0.245447 0.006461
44 H 0.147906 -0.000423
45 C 0.096494 -0.018311
46 C -0.222799 0.015818
47 H 0.138694 -0.000579
48 C -0.134879 -0.006106
49 H 0.137820 0.000544
50 C -0.129441 0.012962
51 C -0.135055 -0.006315
52 H 0.137692 0.000693
53 C -0.247872 0.016263
54 H 0.150125 -0.000576
55 C 0.092262 -0.005451
56 C -0.240678 0.004773
57 H 0.152577 -0.000195
58 C -0.136814 -0.001569
59 H 0.138458 0.000249
60 C -0.126834 0.004056
61 C -0.134315 -0.000470
62 H 0.138237 0.000081
63 C -0.224465 0.005747
64 H 0.139516 -0.000239
65 C -0.256941 -0.006730
66 C -0.254505 0.003409
67 H 0.136991 0.000412
68 C -0.111260 -0.000194
69 H 0.136630 -0.000025
70 C -0.143151 -0.000531
71 C -0.165278 0.000601
72 H 0.135078 -0.000021
73 C -0.155327 0.000443
74 H 0.160979 0.000069
75 C -0.269032 0.018060
76 C -0.323791 -0.002071
77 H 0.140175 -0.000245
78 C -0.183559 0.001716
79 H 0.133077 0.000278
80 C -0.149073 -0.000966
81 H 0.157422 0.000283
82 H 0.139930 -0.000208
83 H 0.136508 0.000083
84 H 0.139369 -0.000676
85 H 0.140046 -0.000194
Sum of charges: 0.0
Sum of populations: 1.0
Sum of Non-Metal-Charges: 0.1076
Sum of Non-Metal-Populations: 0.9946
Metal-Charge: -0.1076
Metal-Population: 0.0054
Parses Energies of all calculations (containing a frequency calculation) from *_property.txt-file and writes it to a csv file
use:
python orca_energies.py FOLDERParameters:
FOLDERPath to folder
creates new shell script based on template file orca5_submit.sh and starts an orca 5.0 calculation on our slurm system
use:
python suborca5.py PATH.inp [PARTITION]Parameters
PATH.inp> ORCA 5.0 input filePARTITION(optional), values: (NONE,mem,hdd)
e.g.
python suborca5.py H2_opt_b3lyp.inp mem
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