pymatgen.util.testing module

class PymatgenTest(methodName='runTest')[source]

Bases: unittest.case.TestCase

Extends unittest.TestCase with functions (taken from numpy.testing.utils) that support the comparison of arrays.

Create an instance of the class that will use the named test method when executed. Raises a ValueError if the instance does not have a method with the specified name.

MODULE_DIR = '/Users/shyuep/repos/pymatgen/pymatgen/util'
STRUCTURES_DIR = '/Users/shyuep/repos/pymatgen/pymatgen/util/structures'

Dict for test structures to aid testing.

TEST_STRUCTURES = {'BaNiO3': <pymatgen.alchemy.materials.TransformedStructure object at 0x1c2783bc18>, 'CsCl': Structure Summary Lattice abc : 4.209 4.209 4.209 angles : 90.0 90.0 90.0 volume : 74.56530132899998 A : 4.209 0.0 0.0 B : 0.0 4.209 0.0 C : 0.0 0.0 4.209 PeriodicSite: Cs (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Cl (2.1045, 2.1045, 2.1045) [0.5000, 0.5000, 0.5000], 'Graphite': Structure Summary Lattice abc : 2.4700000000000006 2.47 6.8 angles : 90.0 90.0 120.00000000000001 volume : 35.928033824449685 A : -1.2350000000000005 -2.139082747347564 -3.024877593893963e-16 B : -1.2349999999999997 2.139082747347564 1.5124387969469814e-16 C : 0.0 0.0 -6.8 PeriodicSite: C0+ (-1.2350, -0.7132, -5.1000) [0.6667, 0.3333, 0.7500] PeriodicSite: C0+ (-1.2350, 0.7132, -1.7000) [0.3333, 0.6667, 0.2500] PeriodicSite: C0+ (0.0000, 0.0000, -5.1000) [0.0000, 0.0000, 0.7500] PeriodicSite: C0+ (0.0000, 0.0000, -1.7000) [0.0000, 0.0000, 0.2500], 'He_BCC': Structure Summary Lattice abc : 2.737172073807164 2.7371720737557492 2.73717207 angles : 109.47122060669534 109.47122060631484 109.47122066304705 volume : 15.786447515629305 A : 2.58063058 0.0 -0.91239069 B : -1.29031529 2.23489164 -0.91239069 C : 0.0 0.0 2.73717207 PeriodicSite: He (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000], 'K2O2': Structure Summary Lattice abc : 4.862375062662279 4.862375062662278 6.361 angles : 90.0 90.0 91.89149308502675 volume : 150.30921504900002 A : 3.3810000000000002 -3.4945000000000004 0.0 B : 3.381 3.4944999999999995 4.2795282396204257e-16 C : 0.0 0.0 -6.361 PeriodicSite: K+ (1.6905, -1.0861, -1.5902) [0.4054, 0.0946, 0.2500] PeriodicSite: K+ (1.6905, 1.0861, -4.7707) [0.0946, 0.4054, 0.7500] PeriodicSite: K+ (5.0715, 1.0861, -4.7707) [0.5946, 0.9054, 0.7500] PeriodicSite: K+ (5.0715, -1.0861, -1.5902) [0.9054, 0.5946, 0.2500] PeriodicSite: O- (3.3810, -0.6262, -3.6417) [0.5896, 0.4104, 0.5725] PeriodicSite: O- (3.3810, 0.6262, -2.7193) [0.4104, 0.5896, 0.4275] PeriodicSite: O- (3.3810, -2.8683, -0.4612) [0.9104, 0.0896, 0.0725] PeriodicSite: O- (3.3810, 2.8683, -5.8998) [0.0896, 0.9104, 0.9275], 'Li10GeP2S12': Structure Summary Lattice abc : 8.69407 8.69407 12.5994 angles : 90.0 90.0 90.0 volume : 952.3489977658411 A : -8.69407 0.0 -5.323582498531514e-16 B : 5.323582498531514e-16 -8.69407 -5.323582498531514e-16 C : 0.0 0.0 -12.5994 PeriodicSite: Li:0.691 (-6.4658, -6.3310, -10.2912) [0.7437, 0.7282, 0.8168] PeriodicSite: Li:0.691 (-2.2283, -2.3630, -10.2912) [0.2563, 0.2718, 0.8168] PeriodicSite: Li:0.691 (-6.7101, -2.1187, -3.9915) [0.7718, 0.2437, 0.3168] PeriodicSite: Li:0.691 (-1.9840, -6.5753, -3.9915) [0.2282, 0.7563, 0.3168] PeriodicSite: Li:0.691 (-6.5753, -1.9840, -8.6079) [0.7563, 0.2282, 0.6832] PeriodicSite: Li:0.691 (-2.1187, -6.7101, -8.6079) [0.2437, 0.7718, 0.6832] PeriodicSite: Li:0.691 (-6.3310, -6.4658, -2.3082) [0.7282, 0.7437, 0.1832] PeriodicSite: Li:0.691 (-2.3630, -2.2283, -2.3082) [0.2718, 0.2563, 0.1832] PeriodicSite: Li:0.691 (-6.5753, -6.7101, -8.6079) [0.7563, 0.7718, 0.6832] PeriodicSite: Li:0.691 (-2.1187, -1.9840, -8.6079) [0.2437, 0.2282, 0.6832] PeriodicSite: Li:0.691 (-6.3310, -2.2283, -2.3082) [0.7282, 0.2563, 0.1832] PeriodicSite: Li:0.691 (-2.3630, -6.4658, -2.3082) [0.2718, 0.7437, 0.1832] PeriodicSite: Li:0.691 (-6.4658, -2.3630, -10.2912) [0.7437, 0.2718, 0.8168] PeriodicSite: Li:0.691 (-2.2283, -6.3310, -10.2912) [0.2563, 0.7282, 0.8168] PeriodicSite: Li:0.691 (-6.7101, -6.5753, -3.9915) [0.7718, 0.7563, 0.3168] PeriodicSite: Li:0.691 (-1.9840, -2.1187, -3.9915) [0.2282, 0.2437, 0.3168] PeriodicSite: Li (0.0000, -4.3470, -0.6980) [0.0000, 0.5000, 0.0554] PeriodicSite: Li (0.0000, -4.3470, -6.9977) [0.0000, 0.5000, 0.5554] PeriodicSite: Li (-4.3470, 0.0000, -5.6017) [0.5000, 0.0000, 0.4446] PeriodicSite: Li (-4.3470, 0.0000, -11.9014) [0.5000, 0.0000, 0.9446] PeriodicSite: Li:0.643 (-6.5527, -6.5527, -0.0000) [0.7537, 0.7537, 0.0000] PeriodicSite: Li:0.643 (-2.1413, -2.1413, -0.0000) [0.2463, 0.2463, 0.0000] PeriodicSite: Li:0.643 (-6.4884, -2.2057, -6.2997) [0.7463, 0.2537, 0.5000] PeriodicSite: Li:0.643 (-2.2057, -6.4884, -6.2997) [0.2537, 0.7463, 0.5000] PeriodicSite: Li:0.643 (-6.4884, -6.4884, -6.2997) [0.7463, 0.7463, 0.5000] PeriodicSite: Li:0.643 (-2.2057, -2.2057, -6.2997) [0.2537, 0.2537, 0.5000] PeriodicSite: Li:0.643 (-6.5527, -2.1413, -0.0000) [0.7537, 0.2463, 0.0000] PeriodicSite: Li:0.643 (-2.1413, -6.5527, -0.0000) [0.2463, 0.7537, 0.0000] PeriodicSite: Ge:0.515, P:0.485 (0.0000, -4.3470, -3.8970) [0.0000, 0.5000, 0.3093] PeriodicSite: Ge:0.515, P:0.485 (0.0000, -4.3470, -10.1967) [0.0000, 0.5000, 0.8093] PeriodicSite: Ge:0.515, P:0.485 (-4.3470, 0.0000, -2.4027) [0.5000, 0.0000, 0.1907] PeriodicSite: Ge:0.515, P:0.485 (-4.3470, 0.0000, -8.7024) [0.5000, 0.0000, 0.6907] PeriodicSite: P (0.0000, 0.0000, -6.2997) [0.0000, 0.0000, 0.5000] PeriodicSite: P (-4.3470, -4.3470, -0.0000) [0.5000, 0.5000, 0.0000] PeriodicSite: S (-8.6941, -7.0918, -7.4299) [1.0000, 0.8157, 0.5897] PeriodicSite: S (0.0000, -1.6023, -7.4299) [0.0000, 0.1843, 0.5897] PeriodicSite: S (-5.9494, -4.3470, -1.1302) [0.6843, 0.5000, 0.0897] PeriodicSite: S (-2.7447, -4.3470, -1.1302) [0.3157, 0.5000, 0.0897] PeriodicSite: S (-4.3470, -2.7447, -11.4692) [0.5000, 0.3157, 0.9103] PeriodicSite: S (-4.3470, -5.9494, -11.4692) [0.5000, 0.6843, 0.9103] PeriodicSite: S (-7.0918, 0.0000, -5.1695) [0.8157, 0.0000, 0.4103] PeriodicSite: S (-1.6023, 0.0000, -5.1695) [0.1843, 0.0000, 0.4103] PeriodicSite: S (-8.6941, -6.0937, -11.4025) [1.0000, 0.7009, 0.9050] PeriodicSite: S (0.0000, -2.6004, -11.4025) [0.0000, 0.2991, 0.9050] PeriodicSite: S (-6.9474, -4.3470, -5.1028) [0.7991, 0.5000, 0.4050] PeriodicSite: S (-1.7466, -4.3470, -5.1028) [0.2009, 0.5000, 0.4050] PeriodicSite: S (-4.3470, -1.7466, -7.4966) [0.5000, 0.2009, 0.5950] PeriodicSite: S (-4.3470, -6.9474, -7.4966) [0.5000, 0.7991, 0.5950] PeriodicSite: S (-6.0937, 0.0000, -1.1969) [0.7009, 0.0000, 0.0950] PeriodicSite: S (-2.6004, 0.0000, -1.1969) [0.2991, 0.0000, 0.0950] PeriodicSite: S (0.0000, -2.6169, -2.6282) [0.0000, 0.3010, 0.2086] PeriodicSite: S (-8.6941, -6.0772, -2.6282) [1.0000, 0.6990, 0.2086] PeriodicSite: S (-1.7301, -4.3470, -8.9279) [0.1990, 0.5000, 0.7086] PeriodicSite: S (-6.9640, -4.3470, -8.9279) [0.8010, 0.5000, 0.7086] PeriodicSite: S (-4.3470, -6.9640, -3.6715) [0.5000, 0.8010, 0.2914] PeriodicSite: S (-4.3470, -1.7301, -3.6715) [0.5000, 0.1990, 0.2914] PeriodicSite: S (-2.6169, 0.0000, -9.9712) [0.3010, 0.0000, 0.7914] PeriodicSite: S (-6.0772, 0.0000, -9.9712) [0.6990, 0.0000, 0.7914], 'Li2O': Structure Summary Lattice abc : 3.291071792359756 3.291071899625086 3.2910720568557887 angles : 60.12971043288485 60.12970952137675 60.12970313039097 volume : 25.279668381289056 A : 2.91738857 0.09789437 1.52000466 B : 0.96463406 2.75503561 1.52000466 C : 0.13320635 0.09789443 3.28691771 PeriodicSite: O2- (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Li+ (3.0121, 2.2136, 4.7463) [0.7502, 0.7502, 0.7502] PeriodicSite: Li+ (1.0031, 0.7372, 1.5806) [0.2498, 0.2498, 0.2498], 'Li2O2': Structure Summary Lattice abc : 3.1830000000000007 3.1830000000000003 7.7258 angles : 90.0 90.0 120.00000000000001 volume : 67.7871492344378 A : -1.5915000000000006 -2.756558860245869 -3.898050761686025e-16 B : -1.5914999999999992 2.756558860245869 1.9490253808430124e-16 C : 0.0 0.0 -7.7258 PeriodicSite: Li+ (0.0000, 0.0000, -3.8629) [0.0000, 0.0000, 0.5000] PeriodicSite: Li+ (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Li+ (-1.5915, -0.9190, -5.7943) [0.6667, 0.3333, 0.7500] PeriodicSite: Li+ (-1.5915, 0.9190, -1.9314) [0.3333, 0.6667, 0.2500] PeriodicSite: O- (-1.5915, -0.9190, -1.1566) [0.6667, 0.3333, 0.1497] PeriodicSite: O- (-1.5915, 0.9190, -6.5692) [0.3333, 0.6667, 0.8503] PeriodicSite: O- (-1.5915, 0.9190, -5.0195) [0.3333, 0.6667, 0.6497] PeriodicSite: O- (-1.5915, -0.9190, -2.7063) [0.6667, 0.3333, 0.3503], 'Li3V2(PO4)3': Structure Summary Lattice abc : 8.64068 8.67265 8.64068 angles : 61.21317 61.3442 61.21317 volume : 470.7978186322687 A : -2.470939478415996 -7.168424451387926 -4.143609518420984 B : -7.600861301025969 0.0 -4.17633397910965 C : 0.0 0.0 -8.64068 PeriodicSite: Li0+ (-9.8221, -7.1201, -8.1771) [0.9933, 0.9693, 0.0015] PeriodicSite: Li0+ (-5.2652, -3.5733, -8.6603) [0.4985, 0.5307, 0.5067] PeriodicSite: Li0+ (-6.0857, -1.1171, -6.7518) [0.1558, 0.7500, 0.3442] PeriodicSite: Li0+ (-3.9986, -6.0875, -10.1861) [0.8492, 0.2500, 0.6508] PeriodicSite: Li0+ (-4.4741, -5.3421, -5.9052) [0.7452, 0.3464, 0.1586] PeriodicSite: Li0+ (-2.0112, -2.4471, -8.5778) [0.3414, 0.1536, 0.7548] PeriodicSite: V0+ (-8.6165, -6.1274, -14.5645) [0.8548, 0.8558, 0.8621] PeriodicSite: V0+ (-6.4732, -4.5730, -10.9092) [0.6379, 0.6442, 0.6452] PeriodicSite: V0+ (-3.5744, -2.5407, -5.9951) [0.3544, 0.3550, 0.3522] PeriodicSite: V0+ (-1.4669, -1.0591, -2.4754) [0.1478, 0.1450, 0.1456] PeriodicSite: P0+ (-7.8497, -1.7789, -9.7592) [0.2482, 0.9521, 0.5503] PeriodicSite: P0+ (-6.5114, -6.8080, -8.3997) [0.9497, 0.5479, 0.2518] PeriodicSite: P0+ (-6.8308, -3.2786, -5.3958) [0.4574, 0.7500, 0.0426] PeriodicSite: P0+ (-3.2537, -3.9267, -11.5417) [0.5478, 0.2500, 0.9522] PeriodicSite: P0+ (-3.5598, -0.2774, -8.5391) [0.0387, 0.4558, 0.7494] PeriodicSite: P0+ (-2.1909, -5.3806, -7.2809) [0.7506, 0.0442, 0.4613] PeriodicSite: O0+ (-8.3983, -5.1136, -10.9141) [0.7133, 0.8730, 0.4991] PeriodicSite: O0+ (-6.5103, -3.5115, -12.5689) [0.4899, 0.6973, 0.8827] PeriodicSite: O0+ (-7.4256, -0.5548, -10.6251) [0.0774, 0.9518, 0.7325] PeriodicSite: O0+ (-7.9453, -1.4000, -8.2592) [0.1953, 0.9818, 0.3876] PeriodicSite: O0+ (-6.7928, -2.9117, -9.8164) [0.4062, 0.7617, 0.5732] PeriodicSite: O0+ (-5.7536, -6.2988, -11.6913) [0.8787, 0.4713, 0.7039] PeriodicSite: O0+ (-7.9023, -6.6440, -7.7347) [0.9268, 0.7384, 0.0938] PeriodicSite: O0+ (-6.0633, -5.5016, -9.1213) [0.7675, 0.5482, 0.4226] PeriodicSite: O0+ (-7.6267, -4.4251, -5.9980) [0.6173, 0.8027, 0.0101] PeriodicSite: O0+ (-7.5702, -1.8930, -5.4665) [0.2641, 0.9101, 0.0661] PeriodicSite: O0+ (-4.4855, -4.0749, -10.6051) [0.5685, 0.4053, 0.7588] PeriodicSite: O0+ (-4.7679, -0.0067, -9.4196) [0.0009, 0.6270, 0.7867] PeriodicSite: O0+ (-5.3896, -7.0627, -7.3776) [0.9852, 0.3888, 0.1934] PeriodicSite: O0+ (-5.5557, -3.1102, -6.2999) [0.4339, 0.5899, 0.2359] PeriodicSite: O0+ (-2.5509, -5.3129, -11.5157) [0.7412, 0.0947, 0.9316] PeriodicSite: O0+ (-2.3963, -2.7970, -10.9316) [0.3902, 0.1884, 0.9869] PeriodicSite: O0+ (-3.8311, -1.6586, -7.8407) [0.2314, 0.4288, 0.5892] PeriodicSite: O0+ (-2.2016, -0.4825, -9.2908) [0.0673, 0.2678, 0.9135] PeriodicSite: O0+ (-3.2143, -4.2040, -7.1387) [0.5865, 0.2322, 0.4327] PeriodicSite: O0+ (-4.2162, -0.8054, -5.2624) [0.1124, 0.5182, 0.3047] PeriodicSite: O0+ (-2.1852, -5.7069, -8.7871) [0.7961, 0.0287, 0.6213] PeriodicSite: O0+ (-2.7916, -6.5290, -6.3923) [0.9108, 0.0712, 0.2686] PeriodicSite: O0+ (-3.6360, -3.6778, -4.3760) [0.5131, 0.3116, 0.1098] PeriodicSite: O0+ (-1.6028, -2.1976, -6.1825) [0.3066, 0.1112, 0.5148], 'LiFePO4': Structure Summary Lattice abc : 4.7448 6.0657700000000006 10.41037 angles : 90.50178999999999 90.00019 90.00362 volume : 299.60796771125047 A : 0.0 0.0 -4.7448 B : -0.053122654367700306 -6.065537365280947 0.00038324092231544317 C : 10.41036999994276 0.0 3.452209424235223e-05 PeriodicSite: Li (10.3571, -6.0655, 0.0004) [0.0000, 1.0000, 1.0000] PeriodicSite: Li (-0.0265, -3.0328, -4.7446) [1.0000, 0.5000, 0.0000] PeriodicSite: Li (5.1521, -6.0655, -2.3720) [0.5000, 1.0000, 0.5000] PeriodicSite: Li (5.1786, -3.0328, -2.3723) [0.5000, 0.5000, 0.5000] PeriodicSite: Fe (2.2647, -1.5372, -2.4912) [0.5251, 0.2534, 0.2188] PeriodicSite: Fe (2.8873, -4.5282, -0.1187) [0.0251, 0.7465, 0.2812] PeriodicSite: Fe (7.4699, -1.5374, -4.6259) [0.9750, 0.2535, 0.7188] PeriodicSite: Fe (8.0925, -4.5281, -2.2531) [0.4749, 0.7465, 0.7812] PeriodicSite: P (0.9432, -4.5594, -2.7614) [0.5821, 0.7517, 0.0944] PeriodicSite: P (4.2088, -1.5061, -0.3893) [0.0821, 0.2483, 0.4056] PeriodicSite: P (6.1483, -4.5597, -4.3551) [0.9179, 0.7517, 0.5944] PeriodicSite: P (9.4141, -1.5060, -1.9829) [0.4179, 0.2483, 0.9056] PeriodicSite: O (0.4361, -1.5232, -1.3833) [0.2916, 0.2511, 0.0432] PeriodicSite: O (0.9618, -4.5518, -1.2263) [0.2585, 0.7504, 0.0962] PeriodicSite: O (1.6753, -5.7983, -3.3849) [0.7135, 0.9559, 0.1658] PeriodicSite: O (1.6950, -3.3276, -3.3983) [0.7163, 0.5486, 0.1656] PeriodicSite: O (3.4570, -2.7380, -1.0261) [0.2163, 0.4514, 0.3344] PeriodicSite: O (3.4767, -0.2672, -1.0127) [0.2135, 0.0441, 0.3342] PeriodicSite: O (4.1902, -1.5137, -3.5989) [0.7585, 0.2495, 0.4038] PeriodicSite: O (4.7159, -4.5425, -3.7555) [0.7916, 0.7489, 0.4568] PeriodicSite: O (5.6412, -1.5231, -0.9889) [0.2084, 0.2511, 0.5432] PeriodicSite: O (6.1670, -4.5519, -1.1455) [0.2415, 0.7505, 0.5962] PeriodicSite: O (6.8801, -5.7988, -3.7318) [0.7866, 0.9560, 0.6658] PeriodicSite: O (6.9004, -3.3280, -3.7181) [0.7837, 0.5487, 0.6656] PeriodicSite: O (8.6620, -2.7376, -1.3457) [0.2837, 0.4513, 0.8344] PeriodicSite: O (8.6823, -0.2668, -1.3597) [0.2866, 0.0440, 0.8342] PeriodicSite: O (9.3954, -1.5138, -3.5181) [0.7415, 0.2496, 0.9038] PeriodicSite: O (9.9213, -4.5424, -3.3610) [0.7084, 0.7489, 0.9568], 'NaFePO4': Structure Summary Lattice abc : 4.9955 6.28746 10.440590000000002 angles : 90.0 89.97269 90.0 volume : 327.9285211911844 A : 0.0 0.0 -4.9955 B : 3.849958881883509e-16 -6.28746 -3.849958881883509e-16 C : -10.440588813976833 0.0 -0.004976500966151329 PeriodicSite: Na (-10.4402, -6.2870, -5.0004) [1.0000, 0.9999, 1.0000] PeriodicSite: Na (-10.4402, -3.1442, -5.0004) [1.0000, 0.5001, 1.0000] PeriodicSite: Na (-5.2197, -6.2870, -2.5005) [0.5001, 0.9999, 0.4999] PeriodicSite: Na (-5.2197, -3.1442, -2.5005) [0.5001, 0.5001, 0.4999] PeriodicSite: Fe (-8.2056, -1.5719, -2.6193) [0.5235, 0.2500, 0.7859] PeriodicSite: Fe (-7.4584, -4.7156, -0.1238) [0.0241, 0.7500, 0.7144] PeriodicSite: Fe (-2.9844, -1.5719, -4.8792) [0.9764, 0.2500, 0.2859] PeriodicSite: Fe (-2.2367, -4.7156, -2.3805) [0.4763, 0.7500, 0.2142] PeriodicSite: P (-9.3366, -4.7156, -2.8377) [0.5672, 0.7500, 0.8943] PeriodicSite: P (-6.3250, -1.5719, -0.3370) [0.0669, 0.2500, 0.6058] PeriodicSite: P (-4.1164, -4.7156, -4.6625) [0.9329, 0.7500, 0.3943] PeriodicSite: P (-1.1040, -1.5719, -2.1641) [0.4331, 0.2500, 0.1057] PeriodicSite: O (-10.0753, -1.5719, -1.6636) [0.3321, 0.2500, 0.9650] PeriodicSite: O (-9.2800, -4.7156, -1.2986) [0.2591, 0.7500, 0.8888] PeriodicSite: O (-8.6132, -5.9528, -3.4881) [0.6974, 0.9468, 0.8250] PeriodicSite: O (-8.6132, -3.4783, -3.4881) [0.6974, 0.5532, 0.8250] PeriodicSite: O (-7.0467, -2.8104, -0.9879) [0.1971, 0.4470, 0.6749] PeriodicSite: O (-7.0467, -0.3333, -0.9879) [0.1971, 0.0530, 0.6749] PeriodicSite: O (-6.3830, -1.5719, -3.7937) [0.7588, 0.2500, 0.6114] PeriodicSite: O (-5.5841, -4.7156, -4.1557) [0.8314, 0.7500, 0.5348] PeriodicSite: O (-4.8549, -1.5719, -0.8420) [0.1681, 0.2500, 0.4650] PeriodicSite: O (-4.0586, -4.7156, -1.2059) [0.2410, 0.7500, 0.3887] PeriodicSite: O (-3.3933, -5.9537, -4.0111) [0.8026, 0.9469, 0.3250] PeriodicSite: O (-3.3933, -3.4775, -4.0111) [0.8026, 0.5531, 0.3250] PeriodicSite: O (-1.8263, -2.8099, -1.5129) [0.3027, 0.4469, 0.1749] PeriodicSite: O (-1.8263, -0.3338, -1.5129) [0.3027, 0.0531, 0.1749] PeriodicSite: O (-1.1622, -1.5719, -3.7030) [0.7412, 0.2500, 0.1113] PeriodicSite: O (-0.3650, -4.7156, -3.3387) [0.6683, 0.7500, 0.0350], 'Si': Structure Summary Lattice abc : 3.8401979337 3.840198994344244 3.8401979337177736 angles : 119.99999086398421 90.0 60.0000091373222 volume : 40.04479464425159 A : 3.8401979337 0.0 0.0 B : 1.9200989668 3.3257101909 0.0 C : 0.0 -2.2171384943 3.1355090603 PeriodicSite: Si (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Si (3.8402, 0.0000, 2.3516) [0.7500, 0.5000, 0.7500], 'Sn': Structure Summary Lattice abc : 6.65061477 6.65061477 6.65061477 angles : 90.0 90.0 90.0 volume : 294.16119253915326 A : 6.65061477 0.0 0.0 B : 0.0 6.65061477 0.0 C : 0.0 0.0 6.65061477 PeriodicSite: Sn (2.4940, 5.8193, 2.4940) [0.3750, 0.8750, 0.3750] PeriodicSite: Sn (0.8313, 0.8313, 0.8313) [0.1250, 0.1250, 0.1250] PeriodicSite: Sn (2.4940, 2.4940, 5.8193) [0.3750, 0.3750, 0.8750] PeriodicSite: Sn (0.8313, 4.1566, 4.1566) [0.1250, 0.6250, 0.6250] PeriodicSite: Sn (5.8193, 5.8193, 5.8193) [0.8750, 0.8750, 0.8750] PeriodicSite: Sn (4.1566, 0.8313, 4.1566) [0.6250, 0.1250, 0.6250] PeriodicSite: Sn (5.8193, 2.4940, 2.4940) [0.8750, 0.3750, 0.3750] PeriodicSite: Sn (4.1566, 4.1566, 0.8313) [0.6250, 0.6250, 0.1250], 'SrTiO3': Structure Summary Lattice abc : 3.905 3.905 3.905 angles : 90.0 90.0 90.0 volume : 59.54744262499999 A : 3.905 0.0 2.391122875335207e-16 B : -2.391122875335207e-16 3.905 2.391122875335207e-16 C : 0.0 0.0 3.905 PeriodicSite: Sr2+ (1.9525, 1.9525, 1.9525) [0.5000, 0.5000, 0.5000] PeriodicSite: Ti4+ (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: O2- (0.0000, 0.0000, 1.9525) [0.0000, 0.0000, 0.5000] PeriodicSite: O2- (-0.0000, 1.9525, 0.0000) [0.0000, 0.5000, 0.0000] PeriodicSite: O2- (1.9525, 0.0000, 0.0000) [0.5000, 0.0000, 0.0000], 'TiO2': <pymatgen.alchemy.materials.TransformedStructure object at 0x1c2783b3c8>, 'VO2': <pymatgen.alchemy.materials.TransformedStructure object at 0x1c278f9278>}
static assertArrayAlmostEqual(actual, desired, decimal=7, err_msg='', verbose=True)[source]

Tests if two arrays are almost equal to a tolerance. The CamelCase naming is so that it is consistent with standard unittest methods.

static assertArrayEqual(actual, desired, err_msg='', verbose=True)[source]
Tests if two arrays are equal. The CamelCase naming is so that it is
consistent with standard unittest methods.
assertMSONable(obj, test_if_subclass=True)[source]

Tests if obj is MSONable and tries to verify whether the contract is fulfilled.

By default, the method tests whether obj is an instance of MSONable. This check can be deactivated by setting test_if_subclass to False.

fn = 'SrTiO3.json'
classmethod get_mp_structure(mpid)[source]
classmethod get_structure(name)[source]
serialize_with_pickle(objects, protocols=None, test_eq=True)[source]

Test whether the object(s) can be serialized and deserialized with pickle. This method tries to serialize the objects with pickle and the protocols specified in input. Then it deserializes the pickle format and compares the two objects with the __eq__ operator if test_eq == True.

Parameters:
  • objects – Object or list of objects.
  • protocols – List of pickle protocols to test. If protocols is None, HIGHEST_PROTOCOL is tested.
Returns:

Nested list with the objects deserialized with the specified protocols.

tmpfile_write(string)[source]

Write string to a temporary file. Returns the name of the temporary file.