Problem because exponents are sorted

[scemama]

Hi!

I installed chemtools with pip:
chemtools 0.9.2

I have a GAMESS-US file which looks like this:

$DATA
CARBON
S 9
  1 0.051344      0.013991
  2 0.102619      0.169852
  3 0.205100      0.397529
  4 0.409924      0.380369
  5 0.819297      0.180113
  6 1.637494      -0.033512
  7 3.272791      -0.121499
  8 6.541187      0.015176
  9 13.073594      -0.000705
P 9
  1 0.029281      0.001787
  2 0.058547      0.050426
  3 0.117063      0.191634
  4 0.234064      0.302667
  5 0.468003      0.289868
  6 0.935757      0.210979
  7 1.871016      0.112024
  8 3.741035      0.054425
  9 7.480076      0.021931

BORON
S 9
  1 0.040569      0.032031
  2 0.081044      0.243317
  3 0.161898      0.434636
  4 0.323418      0.329581
  5 0.646080      0.111875
  6 1.290648      -0.078699
  7 2.578276      -0.098781
  8 5.150520      0.016164
  9 10.288990      -0.000016
S 1
  1 0.082968      1.000000
S 1
  1 0.305133      1.000000
S 1
  1 0.422217      1.000000
P 9
  1 0.029207      0.019909
  2 0.058408      0.141775
  3 0.116803      0.294463
  4 0.233582      0.309028
  5 0.467115      0.236378
  6 0.934132      0.131317
  7 1.868068      0.066454
  8 3.735743      0.021248
  9 7.470701      0.002837

$END

when I run

from chemtools.basisset import BasisSet
print(basis["B"])

I get the list of exponents reversed, but not the coefficients:

Name                 = test_file
Element              = B
Family               = None
Kind                 = None
Functions:

================s shell=================
Contracted:
    1       10.2889900000     0.03203100
    2        5.1505200000     0.24331700
    3        2.5782760000     0.43463600
    4        1.2906480000     0.32958100
    5        0.6460800000     0.11187500
    6        0.3234180000    -0.07869900
    7        0.1618980000    -0.09878100
    8        0.0810440000     0.01616400
    9        0.0405690000    -0.00001600
Uncontracted:
   10        0.0829680000     1.00000000
   11        0.3051330000     1.00000000
   12        0.4222170000     1.00000000

================p shell=================
Contracted:
    1        0.0292070000     0.01990900
    2        0.0584080000     0.14177500
    3        0.1168030000     0.29446300
    4        0.2335820000     0.30902800
    5        0.4671150000     0.23637800
    6        0.9341320000     0.13131700
    7        1.8680680000     0.06645400
    8        3.7357430000     0.02124800
    9        7.4707010000     0.00283700

It could be related to a sort that happens in the list of exponents...

[scemama]

in basisparse.py, at line 335 in merge_exponents I changed:

#    u = np.union1d(a, b)[::-1]
    u = np.union1d(a, b)

and it seems to work, but I am not sure if it is always correct.