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author
Aaron Kaplan
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update test
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tests/openff_md/test_utils.py

Lines changed: 5 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -246,7 +246,7 @@ def test_calculate_elyte_composition():
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atomic_masses=LEGACY_ATOMIC_MASSES,
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)
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counts = counts_from_masses(comp_dict, 100, atomic_masses=LEGACY_ATOMIC_MASSES)
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assert sum(counts.values()) == 100
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assert counts == {"CCO": 23, "F[P-](F)(F)(F)(F)F": 3, "O": 72, "[Li+]": 3}
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mol_ratio = {
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"[Li+]": 0.00616,
@@ -266,10 +266,11 @@ def test_counts_calculators():
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counts_size = counts_from_box_size(
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mass_fractions, 3, atomic_masses=LEGACY_ATOMIC_MASSES
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)
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assert sum(counts_size.values()) == 406
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counts_number = counts_from_masses(
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mass_fractions, 324, atomic_masses=LEGACY_ATOMIC_MASSES
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mass_fractions, 406, atomic_masses=LEGACY_ATOMIC_MASSES
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)
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273-
assert 200 < sum(counts_size.values()) < 500
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assert counts_size == counts_number

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