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Allow pairwise resolved dispersion energy calculation #82

Merged
merged 7 commits into from
Mar 10, 2021
Merged

Allow pairwise resolved dispersion energy calculation #82

merged 7 commits into from
Mar 10, 2021

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awvwgk
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@awvwgk awvwgk commented Mar 9, 2021 •
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Adds --pair-resolved option to command line interface to calculate pairwise resolved representation of energy. Pairwise energies are dumped as JSON if --json flag is present.

@loriab Is that what you were looking for?

Example output for the ammonia crystal

Pairwise representation of dispersion (in kcal/mol):
----------------------------------------------------------------------------------
     #    Z          #    Z        additive  (rel.)   non-add.  (rel.)      total
----------------------------------------------------------------------------------
     1    7 N        1    7 N     -1.57E-01 ( 105%)   7.44E-03 (  -5%)  -1.49E-01
     1    7 N        2    7 N     -5.00E-01 ( 102%)   9.33E-03 (  -2%)  -4.91E-01
     1    7 N        3    7 N     -5.01E-01 ( 102%)   9.33E-03 (  -2%)  -4.91E-01
     1    7 N        4    7 N     -5.01E-01 ( 102%)   9.33E-03 (  -2%)  -4.91E-01
     1    7 N        5    1 H     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     1    7 N        6    1 H     -6.00E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     1    7 N        7    1 H     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     1    7 N        8    1 H     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     1    7 N        9    1 H     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     1    7 N       10    1 H     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     1    7 N       11    1 H     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     1    7 N       12    1 H     -6.86E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     1    7 N       13    1 H     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     1    7 N       14    1 H     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     1    7 N       15    1 H     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     1    7 N       16    1 H     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     2    7 N        1    7 N     -5.00E-01 ( 102%)   9.33E-03 (  -2%)  -4.91E-01
     2    7 N        2    7 N     -1.57E-01 ( 105%)   7.44E-03 (  -5%)  -1.49E-01
     2    7 N        3    7 N     -5.01E-01 ( 102%)   9.33E-03 (  -2%)  -4.91E-01
     2    7 N        4    7 N     -5.01E-01 ( 102%)   9.33E-03 (  -2%)  -4.91E-01
     2    7 N        5    1 H     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     2    7 N        6    1 H     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     2    7 N        7    1 H     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     2    7 N        8    1 H     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     2    7 N        9    1 H     -6.00E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     2    7 N       10    1 H     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     2    7 N       11    1 H     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     2    7 N       12    1 H     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     2    7 N       13    1 H     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     2    7 N       14    1 H     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     2    7 N       15    1 H     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     2    7 N       16    1 H     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     3    7 N        1    7 N     -5.01E-01 ( 102%)   9.33E-03 (  -2%)  -4.91E-01
     3    7 N        2    7 N     -5.01E-01 ( 102%)   9.33E-03 (  -2%)  -4.91E-01
     3    7 N        3    7 N     -1.57E-01 ( 105%)   7.44E-03 (  -5%)  -1.49E-01
     3    7 N        4    7 N     -5.00E-01 ( 102%)   9.33E-03 (  -2%)  -4.91E-01
     3    7 N        5    1 H     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     3    7 N        6    1 H     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     3    7 N        7    1 H     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     3    7 N        8    1 H     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     3    7 N        9    1 H     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     3    7 N       10    1 H     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     3    7 N       11    1 H     -6.00E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     3    7 N       12    1 H     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     3    7 N       13    1 H     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     3    7 N       14    1 H     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     3    7 N       15    1 H     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     3    7 N       16    1 H     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     4    7 N        1    7 N     -5.01E-01 ( 102%)   9.33E-03 (  -2%)  -4.91E-01
     4    7 N        2    7 N     -5.01E-01 ( 102%)   9.33E-03 (  -2%)  -4.91E-01
     4    7 N        3    7 N     -5.00E-01 ( 102%)   9.33E-03 (  -2%)  -4.91E-01
     4    7 N        4    7 N     -1.57E-01 ( 105%)   7.44E-03 (  -5%)  -1.49E-01
     4    7 N        5    1 H     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     4    7 N        6    1 H     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     4    7 N        7    1 H     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     4    7 N        8    1 H     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     4    7 N        9    1 H     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     4    7 N       10    1 H     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     4    7 N       11    1 H     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     4    7 N       12    1 H     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     4    7 N       13    1 H     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     4    7 N       14    1 H     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     4    7 N       15    1 H     -6.00E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     4    7 N       16    1 H     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     5    1 H        1    7 N     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     5    1 H        2    7 N     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     5    1 H        3    7 N     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     5    1 H        4    7 N     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     5    1 H        5    1 H     -2.49E-03 ( 203%)   1.26E-03 (-103%)  -1.22E-03
     5    1 H        6    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
     5    1 H        7    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
     5    1 H        8    1 H     -1.03E-02 ( 117%)   1.52E-03 ( -17%)  -8.82E-03
     5    1 H        9    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
     5    1 H       10    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
     5    1 H       11    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
     5    1 H       12    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
     5    1 H       13    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
     5    1 H       14    1 H     -7.53E-03 ( 132%)   1.82E-03 ( -32%)  -5.71E-03
     5    1 H       15    1 H     -9.51E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
     5    1 H       16    1 H     -8.26E-03 ( 126%)   1.72E-03 ( -26%)  -6.54E-03
     6    1 H        1    7 N     -6.00E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     6    1 H        2    7 N     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     6    1 H        3    7 N     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     6    1 H        4    7 N     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     6    1 H        5    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
     6    1 H        6    1 H     -2.49E-03 ( 203%)   1.26E-03 (-103%)  -1.22E-03
     6    1 H        7    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
     6    1 H        8    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
     6    1 H        9    1 H     -8.26E-03 ( 126%)   1.72E-03 ( -26%)  -6.54E-03
     6    1 H       10    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
     6    1 H       11    1 H     -7.53E-03 ( 132%)   1.82E-03 ( -32%)  -5.71E-03
     6    1 H       12    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
     6    1 H       13    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
     6    1 H       14    1 H     -9.51E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
     6    1 H       15    1 H     -1.03E-02 ( 117%)   1.52E-03 ( -17%)  -8.82E-03
     6    1 H       16    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
     7    1 H        1    7 N     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     7    1 H        2    7 N     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     7    1 H        3    7 N     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     7    1 H        4    7 N     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     7    1 H        5    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
     7    1 H        6    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
     7    1 H        7    1 H     -2.49E-03 ( 203%)   1.26E-03 (-103%)  -1.22E-03
     7    1 H        8    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
     7    1 H        9    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
     7    1 H       10    1 H     -7.53E-03 ( 132%)   1.82E-03 ( -32%)  -5.71E-03
     7    1 H       11    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
     7    1 H       12    1 H     -1.03E-02 ( 117%)   1.52E-03 ( -17%)  -8.82E-03
     7    1 H       13    1 H     -8.26E-03 ( 126%)   1.72E-03 ( -26%)  -6.53E-03
     7    1 H       14    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
     7    1 H       15    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
     7    1 H       16    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
     8    1 H        1    7 N     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     8    1 H        2    7 N     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     8    1 H        3    7 N     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     8    1 H        4    7 N     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     8    1 H        5    1 H     -1.03E-02 ( 117%)   1.52E-03 ( -17%)  -8.82E-03
     8    1 H        6    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
     8    1 H        7    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
     8    1 H        8    1 H     -2.49E-03 ( 203%)   1.26E-03 (-103%)  -1.22E-03
     8    1 H        9    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
     8    1 H       10    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
     8    1 H       11    1 H     -9.51E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
     8    1 H       12    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
     8    1 H       13    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
     8    1 H       14    1 H     -8.26E-03 ( 126%)   1.72E-03 ( -26%)  -6.54E-03
     8    1 H       15    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
     8    1 H       16    1 H     -7.53E-03 ( 132%)   1.82E-03 ( -32%)  -5.71E-03
     9    1 H        1    7 N     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
     9    1 H        2    7 N     -6.00E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
     9    1 H        3    7 N     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
     9    1 H        4    7 N     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
     9    1 H        5    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
     9    1 H        6    1 H     -8.26E-03 ( 126%)   1.72E-03 ( -26%)  -6.54E-03
     9    1 H        7    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
     9    1 H        8    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
     9    1 H        9    1 H     -2.49E-03 ( 203%)   1.26E-03 (-103%)  -1.22E-03
     9    1 H       10    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
     9    1 H       11    1 H     -1.03E-02 ( 117%)   1.52E-03 ( -17%)  -8.82E-03
     9    1 H       12    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
     9    1 H       13    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
     9    1 H       14    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
     9    1 H       15    1 H     -7.53E-03 ( 132%)   1.82E-03 ( -32%)  -5.71E-03
     9    1 H       16    1 H     -9.51E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    10    1 H        1    7 N     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
    10    1 H        2    7 N     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
    10    1 H        3    7 N     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
    10    1 H        4    7 N     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
    10    1 H        5    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    10    1 H        6    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
    10    1 H        7    1 H     -7.53E-03 ( 132%)   1.82E-03 ( -32%)  -5.71E-03
    10    1 H        8    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
    10    1 H        9    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
    10    1 H       10    1 H     -2.49E-03 ( 203%)   1.26E-03 (-103%)  -1.22E-03
    10    1 H       11    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
    10    1 H       12    1 H     -8.26E-03 ( 126%)   1.72E-03 ( -26%)  -6.53E-03
    10    1 H       13    1 H     -1.03E-02 ( 117%)   1.52E-03 ( -17%)  -8.82E-03
    10    1 H       14    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
    10    1 H       15    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    10    1 H       16    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
    11    1 H        1    7 N     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
    11    1 H        2    7 N     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
    11    1 H        3    7 N     -6.00E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
    11    1 H        4    7 N     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
    11    1 H        5    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
    11    1 H        6    1 H     -7.53E-03 ( 132%)   1.82E-03 ( -32%)  -5.71E-03
    11    1 H        7    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    11    1 H        8    1 H     -9.51E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    11    1 H        9    1 H     -1.03E-02 ( 117%)   1.52E-03 ( -17%)  -8.82E-03
    11    1 H       10    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
    11    1 H       11    1 H     -2.49E-03 ( 203%)   1.26E-03 (-103%)  -1.22E-03
    11    1 H       12    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
    11    1 H       13    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
    11    1 H       14    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
    11    1 H       15    1 H     -8.26E-03 ( 126%)   1.72E-03 ( -26%)  -6.54E-03
    11    1 H       16    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
    12    1 H        1    7 N     -6.86E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
    12    1 H        2    7 N     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
    12    1 H        3    7 N     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
    12    1 H        4    7 N     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
    12    1 H        5    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
    12    1 H        6    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    12    1 H        7    1 H     -1.03E-02 ( 117%)   1.52E-03 ( -17%)  -8.82E-03
    12    1 H        8    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
    12    1 H        9    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
    12    1 H       10    1 H     -8.26E-03 ( 126%)   1.72E-03 ( -26%)  -6.53E-03
    12    1 H       11    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
    12    1 H       12    1 H     -2.49E-03 ( 203%)   1.26E-03 (-103%)  -1.22E-03
    12    1 H       13    1 H     -7.53E-03 ( 132%)   1.82E-03 ( -32%)  -5.71E-03
    12    1 H       14    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    12    1 H       15    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
    12    1 H       16    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
    13    1 H        1    7 N     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
    13    1 H        2    7 N     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
    13    1 H        3    7 N     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
    13    1 H        4    7 N     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
    13    1 H        5    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
    13    1 H        6    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
    13    1 H        7    1 H     -8.26E-03 ( 126%)   1.72E-03 ( -26%)  -6.53E-03
    13    1 H        8    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
    13    1 H        9    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    13    1 H       10    1 H     -1.03E-02 ( 117%)   1.52E-03 ( -17%)  -8.82E-03
    13    1 H       11    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
    13    1 H       12    1 H     -7.53E-03 ( 132%)   1.82E-03 ( -32%)  -5.71E-03
    13    1 H       13    1 H     -2.49E-03 ( 203%)   1.26E-03 (-103%)  -1.22E-03
    13    1 H       14    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
    13    1 H       15    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
    13    1 H       16    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    14    1 H        1    7 N     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
    14    1 H        2    7 N     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
    14    1 H        3    7 N     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
    14    1 H        4    7 N     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
    14    1 H        5    1 H     -7.53E-03 ( 132%)   1.82E-03 ( -32%)  -5.71E-03
    14    1 H        6    1 H     -9.51E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    14    1 H        7    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
    14    1 H        8    1 H     -8.26E-03 ( 126%)   1.72E-03 ( -26%)  -6.54E-03
    14    1 H        9    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
    14    1 H       10    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
    14    1 H       11    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
    14    1 H       12    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    14    1 H       13    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
    14    1 H       14    1 H     -2.49E-03 ( 203%)   1.26E-03 (-103%)  -1.22E-03
    14    1 H       15    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
    14    1 H       16    1 H     -1.03E-02 ( 117%)   1.52E-03 ( -17%)  -8.82E-03
    15    1 H        1    7 N     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
    15    1 H        2    7 N     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
    15    1 H        3    7 N     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
    15    1 H        4    7 N     -6.00E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
    15    1 H        5    1 H     -9.51E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    15    1 H        6    1 H     -1.03E-02 ( 117%)   1.52E-03 ( -17%)  -8.82E-03
    15    1 H        7    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
    15    1 H        8    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
    15    1 H        9    1 H     -7.53E-03 ( 132%)   1.82E-03 ( -32%)  -5.71E-03
    15    1 H       10    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    15    1 H       11    1 H     -8.26E-03 ( 126%)   1.72E-03 ( -26%)  -6.54E-03
    15    1 H       12    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
    15    1 H       13    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
    15    1 H       14    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
    15    1 H       15    1 H     -2.49E-03 ( 203%)   1.26E-03 (-103%)  -1.22E-03
    15    1 H       16    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
    16    1 H        1    7 N     -6.14E-02 ( 107%)   4.13E-03 (  -7%)  -5.73E-02
    16    1 H        2    7 N     -6.68E-02 ( 106%)   3.92E-03 (  -6%)  -6.29E-02
    16    1 H        3    7 N     -5.99E-02 ( 106%)   3.16E-03 (  -6%)  -5.68E-02
    16    1 H        4    7 N     -6.87E-02 ( 105%)   3.57E-03 (  -5%)  -6.51E-02
    16    1 H        5    1 H     -8.26E-03 ( 126%)   1.72E-03 ( -26%)  -6.54E-03
    16    1 H        6    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
    16    1 H        7    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
    16    1 H        8    1 H     -7.53E-03 ( 132%)   1.82E-03 ( -32%)  -5.71E-03
    16    1 H        9    1 H     -9.51E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    16    1 H       10    1 H     -9.43E-03 ( 119%)   1.50E-03 ( -19%)  -7.92E-03
    16    1 H       11    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
    16    1 H       12    1 H     -9.07E-03 ( 118%)   1.36E-03 ( -18%)  -7.71E-03
    16    1 H       13    1 H     -9.50E-03 ( 119%)   1.52E-03 ( -19%)  -7.98E-03
    16    1 H       14    1 H     -1.03E-02 ( 117%)   1.52E-03 ( -17%)  -8.82E-03
    16    1 H       15    1 H     -8.53E-03 ( 125%)   1.72E-03 ( -25%)  -6.81E-03
    16    1 H       16    1 H     -2.49E-03 ( 203%)   1.26E-03 (-103%)  -1.22E-03
----------------------------------------------------------------------------------
 total dispersion energy          -1.40E+01 ( 105%)   7.19E-01 (  -5%)  -1.33E+01
----------------------------------------------------------------------------------

Closes #81

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codecov bot commented Mar 9, 2021 •
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Codecov Report

Merging #82 (3852e22) into main (2d3cf6d) will increase coverage by 5.87%.
The diff coverage is 74.61%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #82      +/-   ##
==========================================
+ Coverage   50.00%   55.87%   +5.87%     
==========================================
  Files          36       37       +1     
  Lines        2514     2690     +176     
  Branches      870      928      +58     
==========================================
+ Hits         1257     1503     +246     
+ Misses        830      656     -174     
- Partials      427      531     +104
Impacted Files Coverage Δ
test/unit/main.f90 31.03% <ø> (ø)
src/dftd4/api.f90 40.50% <36.36%> (-0.43%) ⬇️
test/api/example.c 51.21% <50.00%> (-0.07%) ⬇️
test/unit/test_pairwise.f90 58.62% <58.62%> (ø)
src/dftd4/disp.f90 64.10% <60.86%> (-1.97%) ⬇️
python/dftd4/ase.py 75.00% <66.66%> (ø)
src/dftd4/output.f90 29.87% <79.06%> (+29.87%) ⬆️
src/dftd4/damping/rational.f90 70.58% <84.21%> (+17.25%) ⬆️
app/main.f90 49.03% <90.00%> (+16.02%) ⬆️
python/dftd4/interface.py 85.71% <100.00%> (-5.69%) ⬇️
... and 10 more

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@loriab
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loriab commented Mar 10, 2021

This looks great, thank you!

Do you have an opinion on which is easier: (a) add an alternate running mode for the dftd4 exe in QCEngine to harvest the json or (b) add pairwise analysis to the python interface here? I know I can do the former readily enough, but I won't if your plan is to have the python fully capable.

@awvwgk
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awvwgk commented Mar 10, 2021

I plan to keep the APIs on similar capabilities, meaning this feature will eventually be available in the run_qcschema interface as well. The only reason for having an interface to the executable as well would be to have a fallback if the dftd4 installation comes without the Python extension module (distributing statically linked executables is still easier than shipping Python extension modules).

@awvwgk awvwgk added this to the v3.2.0 milestone Mar 10, 2021
@awvwgk awvwgk merged commit 7da9c58 into dftd4:main Mar 10, 2021
@awvwgk awvwgk deleted the pairwise-analysis branch March 10, 2021 13:30
@awvwgk awvwgk mentioned this pull request Nov 18, 2021
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pairwise atomic analysis
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@awvwgk @loriab