small-fixes #72
small-fixes #72
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could you please add a test for this? |
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with `None` type converter
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@briling checks failed because of
./pyproject.toml: 'numpy >= 1.22.3, < 1.27',
./environment.yml: - numpy=1.21.2=py39h20f2e39_0EDIT: |
- alpha/beta split is purely defined by `omods` ARG (evaluated in `get_repr()`)
| mols = utils.load_mols([xyz_in], [0], [None], 'minao', ecp='def2-svp') | ||
| dms = utils.mols_guess(mols, [xyz_in], 'LB', spin=[None]) |
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this was actually weird ! because even specifying spin=None the func would still returned merged alpha-beta representations (which is the X_true we loaded and evaluated) !
But it made me realized that it's a bit dangerous now too, because if you only use the bond() function with a single dm (for all electrons) and you don't change the parameters omods=[None] (default is [alpha, beta]) then you get an error ! (... I think ...)
| @@ -116,10 +113,13 @@ def get_repr(mols, xyzlist, guess, xc=defaults.xc, spin=None, readdm=None, | |||
| all_atoms = np.array([z for mol in mols for z in mol.elements if z in only_z], ndmin=2) | |||
| else: | |||
| all_atoms = np.array([mol.elements for mol in mols]) | |||
| spin = np.array(spin) ## a bit dirty but couldn't find a better way to ensure Iterable type! | |||
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a pity that it has to be done twice when calling the main() script, but couldn't find any work around !
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spinargument (closes SPAHM(b) generation #71)[moved to issue Fix deprecations/errors for
numpy >=2.0.0#74]fix implicit
dtype=object(deprecatednumpy => 2.*.*?)