How to use the pyxtal.operations.random_vector function in pyxtal

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github qzhu2017 / PyXtal / pyxtal / test_cases / test_all.py View on Github external
OperationAnalyzer(op1)
        except Exception as e:
            fail(e)

    check()

    print("  class Orientation")
    try:
        from pyxtal.operations import Orientation
    except Exception as e:
        fail(e)

    if passed():
        try:
            for i in range(10):
                v1 = random_vector()
                c1 = random_vector()
                o = Orientation.from_constraint(v1, c1)
        except Exception as e:
            fail(e)

    check()

    # =====symmetry=====
    print("pyxtal.symmetry")
    reset()
    try:
        import pyxtal.symmetry
    except Exception as e:
        fail(e)

    print("  get_wyckoffs (may take a moment)")
github qzhu2017 / PyXtal / pyxtal / test_cases / test_all.py View on Github external
except Exception as e:
            fail(e)

    check()

    print("  rotate_vector")
    try:
        from pyxtal.operations import rotate_vector
    except Exception as e:
        fail(e)

    if passed():
        try:
            for i in range(10):
                v1 = random_vector()
                v2 = random_vector()
                rotate_vector(v1, v2)
        except Exception as e:
            fail(e)

    check()

    print("  are_equal")
    try:
        from pyxtal.operations import are_equal
    except Exception as e:
        fail(e)

    if passed():
        try:
            op1 = SymmOp.from_xyz_string("x,y,z")
            op2 = SymmOp.from_xyz_string("x,y,z+1")
github qzhu2017 / PyXtal / pyxtal / test_cases / test_all.py View on Github external
except Exception as e:
            fail(e)

    check()

    print("  angle")
    try:
        from pyxtal.operations import angle
    except Exception as e:
        fail(e)

    if passed():
        try:
            for i in range(10):
                v1 = random_vector()
                v2 = random_vector()
                angle(v1, v2)
        except Exception as e:
            fail(e)

    check()

    print("  random_shear_matrix")
    try:
        from pyxtal.operations import random_shear_matrix
    except Exception as e:
        fail(e)

    if passed():
        try:
            for i in range(10):
                random_shear_matrix()
github qzhu2017 / PyXtal / pyxtal / test_cases / test_all.py View on Github external
reset()
    try:
        import pyxtal.operations
    except Exception as e:
        fail(e)

    print("  random_vector")
    try:
        from pyxtal.operations import random_vector
    except Exception as e:
        fail(e)

    if passed():
        try:
            for i in range(10):
                random_vector()
        except Exception as e:
            fail(e)

    check()

    print("  angle")
    try:
        from pyxtal.operations import angle
    except Exception as e:
        fail(e)

    if passed():
        try:
            for i in range(10):
                v1 = random_vector()
                v2 = random_vector()
github qzhu2017 / PyXtal / pyxtal / test_cases / test_all.py View on Github external
except Exception as e:
            fail(e)

    check()

    print("  class Orientation")
    try:
        from pyxtal.operations import Orientation
    except Exception as e:
        fail(e)

    if passed():
        try:
            for i in range(10):
                v1 = random_vector()
                c1 = random_vector()
                o = Orientation.from_constraint(v1, c1)
        except Exception as e:
            fail(e)

    check()

    # =====symmetry=====
    print("pyxtal.symmetry")
    reset()
    try:
        import pyxtal.symmetry
    except Exception as e:
        fail(e)

    print("  get_wyckoffs (may take a moment)")
    try:
github qzhu2017 / PyXtal / pyxtal / test_cases / test_all.py View on Github external
get_inertia_tensor(h2o)
            get_inertia_tensor(ch4)
        except Exception as e:
            fail(e)

    check()

    print("  get_moment_of_inertia")
    try:
        from pyxtal.molecule import get_moment_of_inertia
    except Exception as e:
        fail(e)

    if passed():
        try:
            v = random_vector()
            get_moment_of_inertia(h2o, v)
            get_moment_of_inertia(ch4, v)
        except Exception as e:
            fail(e)

    check()

    print("  reoriented_molecule")
    try:
        from pyxtal.molecule import reoriented_molecule
    except Exception as e:
        fail(e)

    if passed():
        try:
            reoriented_molecule(h2o)
github qzhu2017 / PyXtal / pyxtal / test_cases / test_all.py View on Github external
except Exception as e:
            fail(e)

    check()

    print("  class OperationAnalyzer")
    try:
        from pyxtal.operations import OperationAnalyzer
    except Exception as e:
        fail(e)

    if passed():
        try:
            for i in range(10):
                m = aa2matrix(1, 1, random=True)
                t = random_vector()
                op1 = SymmOp.from_rotation_and_translation(m, t)
                OperationAnalyzer(op1)
        except Exception as e:
            fail(e)

    check()

    print("  class Orientation")
    try:
        from pyxtal.operations import Orientation
    except Exception as e:
        fail(e)

    if passed():
        try:
            for i in range(10):