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ShaunWeatherlyShaunWeatherly
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Add unit tests for autogen and graphgen 
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‎tests/fragmentation_test.py

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"""
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Tests for the fragmentation modules.
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Author(s): Shaun Weatherly
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"""
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import os
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import unittest
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from pyscf import gto, scf
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from quemb.molbe import fragpart
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class TestBE_Fragmentation(unittest.TestCase):
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def test_autogen_h_linear_be1(self):
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mol = gto.M()
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mol.atom = [["H", (0.0, 0.0, i)] for i in range(8)]
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mol.basis = "sto-3g"
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mol.charge = 0.0
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mol.spin = 0.0
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mol.build()
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mf = scf.RHF(mol)
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target = {
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"fsites": [[0], [1], [2], [3], [4], [5], [6], [7]],
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"edge": [],
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"center": [],
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"centerf_idx": [[0], [0], [0], [0], [0], [0], [0], [0]],
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"ebe_weight": [
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[1.0, [0]],
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[1.0, [0]],
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[1.0, [0]],
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[1.0, [0]],
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[1.0, [0]],
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[1.0, [0]],
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[1.0, [0]],
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[1.0, [0]]
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],
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}
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self.run_test(
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mf,
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"be1",
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"autogen_h_linear_be1",
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"autogen",
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target,
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)
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def test_autogen_h_linear_be2(self):
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mol = gto.M()
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mol.atom = [["H", (0.0, 0.0, i)] for i in range(8)]
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mol.basis = "sto-3g"
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mol.charge = 0.0
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mol.spin = 0.0
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mol.build()
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mf = scf.RHF(mol)
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target = {
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"fsites": [
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[1, 0, 2], [2, 1, 3], [3, 2, 4], [4, 3, 5], [5, 4, 6], [6, 7, 5]
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],
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"edge": [
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[[2]], [[1], [3]], [[2], [4]], [[3], [5]], [[4], [6]], [[5]]
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],
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"center": [[1], [0, 2], [1, 3], [2, 4], [3, 5], [4]],
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"centerf_idx": [[0], [0], [0], [0], [0], [0]],
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"ebe_weight": [
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[1.0, [0, 1]],
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[1.0, [0]],
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[1.0, [0]],
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[1.0, [0]],
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[1.0, [0]],
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[1.0, [0, 1]]
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],
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}
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self.run_test(
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mf,
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"be2",
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"autogen_h_linear_be2",
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"autogen",
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target,
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)
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def test_autogen_h_linear_be3(self):
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mol = gto.M()
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mol.atom = [["H", (0.0, 0.0, i)] for i in range(8)]
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mol.basis = "sto-3g"
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mol.charge = 0.0
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mol.spin = 0.0
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mol.build()
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mf = scf.RHF(mol)
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target = {
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"fsites": [
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[2, 0, 1, 3, 4], [3, 2, 1, 4, 5], [4, 3, 2, 5, 6], [5, 6, 7, 4, 3]
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],
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"edge": [
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[[3], [4]], [[2], [1], [4], [5]], [[3], [2], [5], [6]], [[4], [3]]
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],
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"center": [[1, 2], [0, 0, 2, 3], [1, 0, 3, 3], [2, 1]],
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"centerf_idx": [[0], [0], [0], [0]],
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"ebe_weight": [
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[1.0, [0, 1, 2]], [1.0, [0]], [1.0, [0]], [1.0, [0, 1, 2]]
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],
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}
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self.run_test(
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mf,
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"be3",
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"autogen_h_linear_be3",
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"autogen",
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target,
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)
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def test_autogen_octane_be1(self):
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mol = gto.M()
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mol.atom = os.path.join(os.path.dirname(__file__), "xyz/octane.xyz")
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mol.basis = "sto-3g"
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mol.charge = 0.0
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mol.spin = 0.0
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mol.build()
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mf = scf.RHF(mol)
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target = {
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"fsites": [[0, 1, 2, 3, 4, 11, 13], [5, 6, 7, 8, 9, 10, 12], [14, 15, 16, 17, 18, 24, 26], [19, 20, 21, 22, 23, 25, 27], [28, 29, 30, 31, 32, 38, 40], [33, 34, 35, 36, 37, 39, 41], [42, 43, 44, 45, 46, 52, 54, 57], [47, 48, 49, 50, 51, 53, 55, 56]],
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"edge": [],
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"center": [],
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"centerf_idx": [[0, 1, 2, 3, 4, 5, 6], [0, 1, 2, 3, 4, 5, 6], [0, 1, 2, 3, 4, 5, 6], [0, 1, 2, 3, 4, 5, 6], [0, 1, 2, 3, 4, 5, 6], [0, 1, 2, 3, 4, 5, 6], [0, 1, 2, 3, 4, 5, 6, 7], [0, 1, 2, 3, 4, 5, 6, 7]],
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"ebe_weight": [[1.0, [0, 1, 2, 3, 4, 5, 6]], [1.0, [0, 1, 2, 3, 4, 5, 6]], [1.0, [0, 1, 2, 3, 4, 5, 6]], [1.0, [0, 1, 2, 3, 4, 5, 6]], [1.0, [0, 1, 2, 3, 4, 5, 6]], [1.0, [0, 1, 2, 3, 4, 5, 6]], [1.0, [0, 1, 2, 3, 4, 5, 6, 7]], [1.0, [0, 1, 2, 3, 4, 5, 6, 7]]],
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}
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self.run_test(
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mf,
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"be1",
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"autogen_octane_be1",
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"autogen",
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target,
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)
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def test_autogen_octane_be2(self):
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mol = gto.M()
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mol.atom = os.path.join(os.path.dirname(__file__), "xyz/octane.xyz")
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mol.basis = "sto-3g"
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mol.charge = 0.0
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mol.spin = 0.0
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mol.build()
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mf = scf.RHF(mol)
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target = {
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"fsites": [[0, 1, 2, 3, 4, 11, 13, 5, 6, 7, 8, 9, 10, 12, 19, 20, 21, 22, 23, 25, 27], [5, 6, 7, 8, 9, 10, 12, 0, 1, 2, 3, 4, 11, 13, 14, 15, 16, 17, 18, 24, 26], [14, 15, 16, 17, 18, 24, 26, 5, 6, 7, 8, 9, 10, 12, 28, 29, 30, 31, 32, 38, 40], [19, 20, 21, 22, 23, 25, 27, 0, 1, 2, 3, 4, 11, 13, 33, 34, 35, 36, 37, 39, 41], [28, 29, 30, 31, 32, 38, 40, 42, 43, 44, 45, 46, 52, 54, 57, 14, 15, 16, 17, 18, 24, 26], [33, 34, 35, 36, 37, 39, 41, 47, 48, 49, 50, 51, 53, 55, 56, 19, 20, 21, 22, 23, 25, 27]],
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"edge": [[[5, 6, 7, 8, 9, 10, 12], [19, 20, 21, 22, 23, 25, 27]], [[0, 1, 2, 3, 4, 11, 13], [14, 15, 16, 17, 18, 24, 26]], [[5, 6, 7, 8, 9, 10, 12], [28, 29, 30, 31, 32, 38, 40]], [[0, 1, 2, 3, 4, 11, 13], [33, 34, 35, 36, 37, 39, 41]], [[14, 15, 16, 17, 18, 24, 26]], [[19, 20, 21, 22, 23, 25, 27]]],
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"center": [[1, 3], [0, 2], [1, 4], [0, 5], [2], [3]],
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"centerf_idx": [[0, 1, 2, 3, 4, 5, 6], [0, 1, 2, 3, 4, 5, 6], [0, 1, 2, 3, 4, 5, 6], [0, 1, 2, 3, 4, 5, 6], [0, 1, 2, 3, 4, 5, 6], [0, 1, 2, 3, 4, 5, 6]],
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"ebe_weight": [[1.0, [0, 1, 2, 3, 4, 5, 6]], [1.0, [0, 1, 2, 3, 4, 5, 6]], [1.0, [0, 1, 2, 3, 4, 5, 6]], [1.0, [0, 1, 2, 3, 4, 5, 6]], [1.0, [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]], [1.0, [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]]],
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}
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self.run_test(
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mf,
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"be2",
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"autogen_octane_be2",
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"autogen",
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target,
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)
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def test_autogen_octane_be3(self):
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mol = gto.M()
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mol.atom = os.path.join(os.path.dirname(__file__), "xyz/octane.xyz")
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mol.basis = "sto-3g"
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mol.charge = 0.0
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mol.spin = 0.0
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mol.build()
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mf = scf.RHF(mol)
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target = {
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"fsites": [[0, 1, 2, 3, 4, 11, 13, 5, 6, 7, 8, 9, 10, 12, 14, 15, 16, 17, 18, 24, 26, 19, 20, 21, 22, 23, 25, 27, 33, 34, 35, 36, 37, 39, 41], [5, 6, 7, 8, 9, 10, 12, 0, 1, 2, 3, 4, 11, 13, 19, 20, 21, 22, 23, 25, 27, 14, 15, 16, 17, 18, 24, 26, 28, 29, 30, 31, 32, 38, 40], [14, 15, 16, 17, 18, 24, 26, 28, 29, 30, 31, 32, 38, 40, 42, 43, 44, 45, 46, 52, 54, 57, 5, 6, 7, 8, 9, 10, 12, 0, 1, 2, 3, 4, 11, 13], [19, 20, 21, 22, 23, 25, 27, 33, 34, 35, 36, 37, 39, 41, 47, 48, 49, 50, 51, 53, 55, 56, 0, 1, 2, 3, 4, 11, 13, 5, 6, 7, 8, 9, 10, 12]],
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"edge": [[[5, 6, 7, 8, 9, 10, 12], [14, 15, 16, 17, 18, 24, 26], [19, 20, 21, 22, 23, 25, 27], [33, 34, 35, 36, 37, 39, 41]], [[0, 1, 2, 3, 4, 11, 13], [19, 20, 21, 22, 23, 25, 27], [14, 15, 16, 17, 18, 24, 26], [28, 29, 30, 31, 32, 38, 40]], [[5, 6, 7, 8, 9, 10, 12], [0, 1, 2, 3, 4, 11, 13]], [[0, 1, 2, 3, 4, 11, 13], [5, 6, 7, 8, 9, 10, 12]]],
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"center": [[1, 2, 3, 3], [0, 3, 2, 2], [1, 0], [0, 1]],
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"centerf_idx": [[0, 1, 2, 3, 4, 5, 6], [0, 1, 2, 3, 4, 5, 6], [0, 1, 2, 3, 4, 5, 6], [0, 1, 2, 3, 4, 5, 6]],
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"ebe_weight": [[1.0, [0, 1, 2, 3, 4, 5, 6]], [1.0, [0, 1, 2, 3, 4, 5, 6]], [1.0, [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]], [1.0, [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]]],
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}
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self.run_test(
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mf,
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"be3",
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"autogen_octane_be3",
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"autogen",
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target,
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)
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def test_graphgen_h_linear_be1(self):
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mol = gto.M()
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mol.atom = [["H", (0.0, 0.0, i)] for i in range(8)]
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mol.basis = "sto-3g"
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mol.charge = 0.0
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mol.spin = 0.0
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mol.build()
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mf = scf.RHF(mol)
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target = {
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"fsites": [(0,), (1,), (2,), (3,), (4,), (5,), (6,), (7,)],
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"edge": [(), (), (), (), (), (), (), ()],
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"center": [(0,), (1,), (2,), (3,), (4,), (5,), (6,), (7,)],
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"centerf_idx": [(0,), (0,), (0,), (0,), (0,), (0,), (0,), (0,)],
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"ebe_weight": [
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(1.0, (0,)),
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(1.0, (0,)),
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(1.0, (0,)),
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(1.0, (0,)),
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(1.0, (0,)),
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(1.0, (0,)),
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(1.0, (0,)),
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(1.0, (0,))
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],
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}
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self.run_test(
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mf,
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"be1",
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"graphgen_h_linear_be1",
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"graphgen",
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target,
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)
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def test_graphgen_h_linear_be2(self):
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mol = gto.M()
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mol.atom = [["H", (0.0, 0.0, i)] for i in range(8)]
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mol.basis = "sto-3g"
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mol.charge = 0.0
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mol.spin = 0.0
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mol.build()
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mf = scf.RHF(mol)
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target = {
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"fsites": [(1, 0, 2), (2, 1, 3), (3, 2, 4), (4, 3, 5), (5, 4, 6), (6, 5, 7)],
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"edge": [((2,),), ((3,),), ((2,), (4,)), ((3,), (5,)), ((4,),), ((5,),)],
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"center": [(0, 1), (2,), (3,), (4,), (5,), (6, 7)],
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"centerf_idx": [(0, 1), (0,), (0,), (0,), (0,), (0, 2)],
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"ebe_weight": [(1.0, (0, 1)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0, 2))],
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}
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self.run_test(
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mf,
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"be2",
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"graphgen_h_linear_be2",
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"graphgen",
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target,
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)
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def test_graphgen_h_linear_be3(self):
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mol = gto.M()
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mol.atom = [["H", (0.0, 0.0, i)] for i in range(8)]
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mol.basis = "sto-3g"
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mol.charge = 0.0
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mol.spin = 0.0
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mol.build()
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mf = scf.RHF(mol)
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target = {
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"fsites": [(2, 0, 1, 3, 4), (3, 1, 2, 4, 5), (4, 2, 3, 5, 6), (5, 3, 4, 6, 7)],
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"edge": [((3,), (4,)), ((4,),), ((3,),), ((3,), (4,))],
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"center": [(0, 1, 2), (3,), (4,), (5, 6, 7)],
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"centerf_idx": [(0, 1, 2), (0,), (0,), (0, 3, 4)],
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"ebe_weight": [(1.0, (0, 1, 2)), (1.0, (0,)), (1.0, (0,)), (1.0, (0, 3, 4))],
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}
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self.run_test(
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mf,
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"be3",
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"graphgen_h_linear_be3",
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"graphgen",
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target,
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)
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def test_graphgen_octane_be1(self):
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mol = gto.M()
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mol.atom = os.path.join(os.path.dirname(__file__), "xyz/octane.xyz")
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mol.basis = "sto-3g"
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mol.charge = 0.0
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mol.spin = 0.0
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mol.build()
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mf = scf.RHF(mol)
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target = {
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"fsites": [(0, 1, 2, 3, 4), (5, 6, 7, 8, 9), (10,), (11,), (12,), (13,), (14, 15, 16, 17, 18), (19, 20, 21, 22, 23), (24,), (25,), (26,), (27,), (28, 29, 30, 31, 32), (33, 34, 35, 36, 37), (38,), (39,), (40,), (41,), (42, 43, 44, 45, 46), (47, 48, 49, 50, 51), (52,), (53,), (54,), (55,), (56,), (57,)],
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"edge": [(), (), (), (), (), (), (), (), (), (), (), (), (), (), (), (), (), (), (), (), (), (), (), (), (), ()],
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"center": [(0, 1, 2, 3, 4), (5, 6, 7, 8, 9), (10,), (11,), (12,), (13,), (14, 15, 16, 17, 18), (19, 20, 21, 22, 23), (24,), (25,), (26,), (27,), (28, 29, 30, 31, 32), (33, 34, 35, 36, 37), (38,), (39,), (40,), (41,), (42, 43, 44, 45, 46), (47, 48, 49, 50, 51), (52,), (53,), (54,), (55,), (56,), (57,)],
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"centerf_idx": [(0, 1, 2, 3, 4), (0, 1, 2, 3, 4), (0,), (0,), (0,), (0,), (0, 1, 2, 3, 4), (0, 1, 2, 3, 4), (0,), (0,), (0,), (0,), (0, 1, 2, 3, 4), (0, 1, 2, 3, 4), (0,), (0,), (0,), (0,), (0, 1, 2, 3, 4), (0, 1, 2, 3, 4), (0,), (0,), (0,), (0,), (0,), (0,)],
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"ebe_weight": [(1.0, (0, 1, 2, 3, 4)), (1.0, (0, 1, 2, 3, 4)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0, 1, 2, 3, 4)), (1.0, (0, 1, 2, 3, 4)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0, 1, 2, 3, 4)), (1.0, (0, 1, 2, 3, 4)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0, 1, 2, 3, 4)), (1.0, (0, 1, 2, 3, 4)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,))],
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}
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self.run_test(
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mf,
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"be1",
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"graphgen_octane_be1",
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"graphgen",
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target,
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)
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def test_graphgen_octane_be2(self):
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mol = gto.M()
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mol.atom = os.path.join(os.path.dirname(__file__), "xyz/octane.xyz")
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mol.basis = "sto-3g"
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mol.charge = 0.0
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mol.spin = 0.0
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mol.build()
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mf = scf.RHF(mol)
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target = {
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"fsites": [(0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 13, 19, 20, 21, 22, 23), (5, 6, 7, 8, 9, 0, 1, 2, 3, 4, 10, 12, 14, 15, 16, 17, 18), (10, 5, 6, 7, 8, 9, 27, 40), (11, 0, 1, 2, 3, 4, 26, 41), (12, 5, 6, 7, 8, 9, 25, 38), (13, 0, 1, 2, 3, 4, 24, 39), (14, 15, 16, 17, 18, 5, 6, 7, 8, 9, 24, 26, 28, 29, 30, 31, 32), (19, 20, 21, 22, 23, 0, 1, 2, 3, 4, 25, 27, 33, 34, 35, 36, 37), (24, 13, 14, 15, 16, 17, 18, 52), (25, 12, 19, 20, 21, 22, 23, 53), (26, 11, 14, 15, 16, 17, 18, 54), (27, 10, 19, 20, 21, 22, 23, 55), (28, 29, 30, 31, 32, 14, 15, 16, 17, 18, 38, 40, 42, 43, 44, 45, 46), (33, 34, 35, 36, 37, 19, 20, 21, 22, 23, 39, 41, 47, 48, 49, 50, 51), (38, 12, 28, 29, 30, 31, 32), (39, 13, 33, 34, 35, 36, 37), (40, 10, 28, 29, 30, 31, 32), (41, 11, 33, 34, 35, 36, 37), (42, 43, 44, 45, 46, 28, 29, 30, 31, 32, 52, 54, 57), (47, 48, 49, 50, 51, 33, 34, 35, 36, 37, 53, 55, 56), (52, 24, 42, 43, 44, 45, 46), (53, 25, 47, 48, 49, 50, 51), (54, 26, 42, 43, 44, 45, 46), (55, 27, 47, 48, 49, 50, 51)],
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"edge": [((5, 6, 7, 8, 9), (13,), (19, 20, 21, 22, 23), (11,)), ((12,), (0, 1, 2, 3, 4), (10,), (14, 15, 16, 17, 18)), ((5, 6, 7, 8, 9), (40,), (27,)), ((41,), (0, 1, 2, 3, 4), (26,)), ((5, 6, 7, 8, 9), (25,), (38,)), ((24,), (0, 1, 2, 3, 4), (39,)), ((5, 6, 7, 8, 9), (28, 29, 30, 31, 32), (24,), (26,)), ((0, 1, 2, 3, 4), (25,), (27,), (33, 34, 35, 36, 37)), ((52,), (13,), (14, 15, 16, 17, 18)), ((12,), (53,), (19, 20, 21, 22, 23)), ((11,), (54,), (14, 15, 16, 17, 18)), ((55,), (19, 20, 21, 22, 23), (10,)), ((40,), (38,), (14, 15, 16, 17, 18)), ((41,), (19, 20, 21, 22, 23), (39,)), ((28, 29, 30, 31, 32), (12,)), ((13,), (33, 34, 35, 36, 37)), ((28, 29, 30, 31, 32), (10,)), ((11,), (33, 34, 35, 36, 37)), ((28, 29, 30, 31, 32), (52,), (54,)), ((53,), (55,), (33, 34, 35, 36, 37)), ((24,),), ((25,),), ((26,),), ((27,),)],
324+
"center": [(0, 1, 2, 3, 4), (5, 6, 7, 8, 9), (10,), (11,), (12,), (13,), (14, 15, 16, 17, 18), (19, 20, 21, 22, 23), (24,), (25,), (26,), (27,), (28, 29, 30, 31, 32), (33, 34, 35, 36, 37), (38,), (39,), (40,), (41,), (42, 43, 44, 45, 46, 57), (47, 48, 49, 50, 51, 56), (52,), (53,), (54,), (55,)],
325+
"centerf_idx": [(0, 1, 2, 3, 4), (0, 1, 2, 3, 4), (0,), (0,), (0,), (0,), (0, 1, 2, 3, 4), (0, 1, 2, 3, 4), (0,), (0,), (0,), (0,), (0, 1, 2, 3, 4), (0, 1, 2, 3, 4), (0,), (0,), (0,), (0,), (0, 1, 2, 3, 4, 12), (0, 1, 2, 3, 4, 12), (0,), (0,), (0,), (0,)],
326+
"ebe_weight": [(1.0, (0, 1, 2, 3, 4)), (1.0, (0, 1, 2, 3, 4)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0, 1, 2, 3, 4)), (1.0, (0, 1, 2, 3, 4)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0, 1, 2, 3, 4)), (1.0, (0, 1, 2, 3, 4)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0, 1, 2, 3, 4, 12)), (1.0, (0, 1, 2, 3, 4, 12)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,))],
327+
}
328+
329+
self.run_test(
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mf,
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"be2",
332+
"graphgen_octane_be2",
333+
"graphgen",
334+
target,
335+
)
336+
337+
def test_graphgen_octane_be3(self):
338+
mol = gto.M()
339+
mol.atom = os.path.join(os.path.dirname(__file__), "xyz/octane.xyz")
340+
mol.basis = "sto-3g"
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mol.charge = 0.0
342+
mol.spin = 0.0
343+
mol.build()
344+
345+
mf = scf.RHF(mol)
346+
347+
target = {
348+
"fsites": [(0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 27, 33, 34, 35, 36, 37), (5, 6, 7, 8, 9, 0, 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 26, 28, 29, 30, 31, 32), (10, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 14, 15, 16, 17, 18, 27, 40), (11, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 13, 19, 20, 21, 22, 23, 26, 41), (12, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 25, 38), (13, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 19, 20, 21, 22, 23, 24, 39), (14, 15, 16, 17, 18, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 24, 26, 28, 29, 30, 31, 32, 38, 40, 42, 43, 44, 45, 46), (19, 20, 21, 22, 23, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 13, 25, 27, 33, 34, 35, 36, 37, 39, 41, 47, 48, 49, 50, 51), (24, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18, 26, 28, 29, 30, 31, 32, 52), (25, 0, 1, 2, 3, 4, 12, 19, 20, 21, 22, 23, 27, 33, 34, 35, 36, 37, 53), (26, 5, 6, 7, 8, 9, 11, 14, 15, 16, 17, 18, 24, 28, 29, 30, 31, 32, 54), (27, 0, 1, 2, 3, 4, 10, 19, 20, 21, 22, 23, 25, 33, 34, 35, 36, 37, 55), (28, 29, 30, 31, 32, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 24, 26, 38, 40, 42, 43, 44, 45, 46, 52, 54, 57), (33, 34, 35, 36, 37, 0, 1, 2, 3, 4, 19, 20, 21, 22, 23, 25, 27, 39, 41, 47, 48, 49, 50, 51, 53, 55, 56)],
349+
"edge": [((5, 6, 7, 8, 9), (12,), (10,), (11,), (13,), (25,), (27,)), ((12,), (26,), (10,), (24,), (11,), (13,), (0, 1, 2, 3, 4)), ((5, 6, 7, 8, 9), (12,), (0, 1, 2, 3, 4), (27,)), ((5, 6, 7, 8, 9), (13,), (0, 1, 2, 3, 4), (26,)), ((5, 6, 7, 8, 9), (0, 1, 2, 3, 4), (25,), (10,)), ((5, 6, 7, 8, 9), (24,), (0, 1, 2, 3, 4), (11,)), ((5, 6, 7, 8, 9), (12,), (26,), (10,), (24,), (0, 1, 2, 3, 4)), ((5, 6, 7, 8, 9), (11,), (13,), (0, 1, 2, 3, 4), (25,), (27,)), ((5, 6, 7, 8, 9), (13,), (26,)), ((12,), (0, 1, 2, 3, 4), (27,)), ((5, 6, 7, 8, 9), (24,), (11,)), ((0, 1, 2, 3, 4), (25,), (10,)), ((5, 6, 7, 8, 9), (24,), (26,)), ((0, 1, 2, 3, 4), (25,), (27,))],
350+
"center": [(0, 1, 2, 3, 4), (5, 6, 7, 8, 9), (10,), (11,), (12,), (13,), (38, 40, 14, 15, 16, 17, 18), (39, 41, 19, 20, 21, 22, 23), (24,), (25,), (26,), (27,), (32, 42, 43, 44, 45, 46, 52, 54, 57, 28, 29, 30, 31), (33, 34, 35, 36, 37, 47, 48, 49, 50, 51, 53, 55, 56)],
351+
"centerf_idx": [(0, 1, 2, 3, 4), (0, 1, 2, 3, 4), (0,), (0,), (0,), (0,), (0, 1, 2, 3, 4, 24, 25), (0, 1, 2, 3, 4, 24, 25), (0,), (0,), (0,), (0,), (0, 1, 2, 3, 4, 19, 20, 21, 22, 23, 24, 25, 26), (0, 1, 2, 3, 4, 19, 20, 21, 22, 23, 24, 25, 26)],
352+
"ebe_weight": [(1.0, (0, 1, 2, 3, 4)), (1.0, (0, 1, 2, 3, 4)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0, 1, 2, 3, 4, 24, 25)), (1.0, (0, 1, 2, 3, 4, 24, 25)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0,)), (1.0, (0, 1, 2, 3, 4, 19, 20, 21, 22, 23, 24, 25, 26)), (1.0, (0, 1, 2, 3, 4, 19, 20, 21, 22, 23, 24, 25, 26))],
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}
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self.run_test(
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mf,
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"be3",
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"graphgen_octane_be3",
359+
"graphgen",
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target,
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)
362+
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def run_test(
364+
self, mf, be_type, test_name, frag_type, target,
365+
):
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fobj = fragpart(frag_type=frag_type, be_type=be_type, mol=mf.mol)
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try:
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assert fobj.fsites == target["fsites"]
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assert fobj.edge == target["edge"]
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assert fobj.center == target["center"]
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assert fobj.centerf_idx == target["centerf_idx"]
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assert fobj.ebe_weight == target["ebe_weight"]
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except AssertionError as e:
374+
print(f"Fragmentation test failed at {test_name}:")
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raise e
376+
377+
if __name__ == "__main__":
378+
unittest.main()

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