theochem / fanpy

Projectively-optimized geminal and "fancyCI" wavefunctions
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Error in Test RankTwoGeminal.template_params #59

Open sfias opened 6 years ago

sfias commented 6 years ago

I installed the package using conda and running the nosetests I get the following error:

======================================================================
ERROR: Test RankTwoGeminal.template_params.
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Traceback (most recent call last):
  File "/home/sfias/miniconda3/envs/fanci/lib/python3.6/site-packages/nose/case.py", line 197, in runTest
    self.test(*self.arg)
  File "/mnt/c/Users/stijn/horton/olsens/wfns/wfn/geminal/test/test_rank2_approx.py", line 80, in test_rank2_geminal_template_params
    template = test.template_params
  File "/mnt/c/Users/stijn/horton/olsens/wfns/wfn/geminal/rank2_approx.py", line 73, in template_params
    return full_to_rank2(template, rmsd=0.01)
  File "/mnt/c/Users/stijn/horton/olsens/wfns/wfn/geminal/rank2_approx.py", line 446, in full_to_rank2
    'matrix'.format(deviation))
ValueError: Rank-2 coefficient matrix has RMSD of 0.20454745240896396 with the full-rank coefficient matrix

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my conda list is the following

# packages in environment at /home/sfias/miniconda3/envs/fanci:
#
# Name                    Version                   Build  Channel
ca-certificates           2017.08.26           h1d4fec5_0
certifi                   2018.1.18                py36_0
cma                       2.5.3                     <pip>
gmp                       6.1.2                h6c8ec71_1
gmpy2                     2.0.8            py36hc8893dd_2
intel-openmp              2018.0.0             hc7b2577_8
libedit                   3.1                  heed3624_0
libffi                    3.2.1                hd88cf55_4
libgcc-ng                 7.2.0                h7cc24e2_2
libgfortran-ng            7.2.0                h9f7466a_2
libstdcxx-ng              7.2.0                h7a57d05_2
mkl                       2018.0.1             h19d6760_4
mpc                       1.0.3                hec55b23_5
mpfr                      3.1.5                h11a74b3_2
ncurses                   6.0                  h9df7e31_2
nose                      1.3.7            py36hcdf7029_2
numpy                     1.14.1           py36h3dfced4_1
openssl                   1.0.2n               hb7f436b_0
pip                       9.0.1                    py36_5
python                    3.6.4                hc3d631a_1
readline                  7.0                  ha6073c6_4
scipy                     1.0.0            py36hbf646e7_0
setuptools                38.5.1                   py36_0
sqlite                    3.22.0               h1bed415_0
tk                        8.6.7                hc745277_3
wfns                      0.0.0                     <pip>
wheel                     0.30.0           py36hfd4bba0_1
xz                        5.2.3                h55aa19d_2
zlib                      1.2.11               ha838bed_2

I'm not sure if I missed something...

kimt33 commented 6 years ago

This is a known error resulting from seeding the random module in numpy. I'll fix it by specifying the initial parameters for which the tests pass.