stjames 0.0.41__tar.gz → 0.0.42__tar.gz

{stjames-0.0.41/stjames.egg-info → stjames-0.0.42}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: stjames
-Version: 0.0.41
+Version: 0.0.42
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames

{stjames-0.0.41 → stjames-0.0.42}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "stjames"
-version = "0.0.41"
+version = "0.0.42"
 description = "standardized JSON atom/molecule encoding scheme"
 readme = "README.md"
 requires-python = ">=3.11"
@@ -28,6 +28,9 @@ include = ["stjames", "stjames.*"]  # package names should match these glob patt
 exclude = []  # exclude packages matching these glob patterns (empty by default)
 namespaces = false  # to disable scanning PEP 420 namespaces (true by default)
 
+[tool.setuptools.package-data]
+"*" = ["*.json"]
+
 [tool.ruff]
 line-length = 160
 

stjames-0.0.42/stjames/data/bragg_radii.json

@@ -0,0 +1 @@
+{"1": 0.661, "2": 0.661, "3": 2.74, "4": 1.984, "5": 1.606, "6": 1.323, "7": 1.228, "8": 1.134, "9": 0.945, "10": 0.9, "11": 3.402, "12": 2.835, "13": 2.362, "14": 2.079, "15": 1.89, "16": 1.89, "17": 1.89, "18": 1.89, "19": 4.157, "20": 3.402, "21": 3.024, "22": 2.656, "23": 2.551, "24": 2.656, "25": 2.656, "26": 2.656, "27": 2.551, "28": 2.551, "29": 2.551, "30": 2.551, "31": 2.457, "32": 2.362, "33": 2.173, "34": 2.173, "35": 2.173, "36": 2.173, "37": 4.441, "38": 3.78, "39": 3.402, "40": 2.929, "41": 2.74, "42": 2.74, "43": 2.551, "44": 2.457, "45": 2.551, "46": 2.646, "47": 3.024, "48": 2.929, "49": 2.929, "50": 2.74, "51": 2.74, "52": 2.646, "53": 2.646, "54": 2.646, "55": 4.913, "56": 4.063, "57": 3.685, "58": 3.496, "59": 3.496, "60": 3.496, "61": 3.496, "62": 3.496, "63": 3.496, "64": 3.402, "65": 3.307, "66": 3.307, "67": 3.307, "68": 3.307, "69": 3.307, "70": 3.307, "71": 3.307, "72": 3.307, "73": 2.929, "74": 2.74, "75": 2.551, "76": 2.551, "77": 2.457, "78": 2.551, "79": 2.551, "80": 2.551, "81": 2.835, "82": 3.591, "83": 3.024, "84": 3.024, "85": 3.591, "86": 3.591, "87": 3.591, "88": 4.063, "89": 4.063, "90": 3.685, "91": 3.401, "92": 3.401, "93": 3.307, "94": 3.307, "95": 3.307, "96": 3.307, "97": 3.307, "98": 3.307, "99": 3.307, "100": 3.307, "101": 3.307, "102": 3.307, "103": 3.307, "104": 3.307, "105": 3.307}

stjames-0.0.42/stjames/data/isotopes.json

@@ -0,0 +1 @@
+{"H": {"1.007825": 0.999885, "2.014102": 0.000115, "3.016049": 0.0}, "He": {"3.016029": 1e-06, "4.002603": 0.999999}, "Li": {"6.015123": 0.0759, "7.016003": 0.9241}, "Be": {"9.012183": 1.0}, "B": {"10.012937": 0.199, "11.009305": 0.801}, "C": {"12.0": 0.9893, "13.003355": 0.0107, "14.003242": 0.0}, "N": {"14.003074": 0.99636, "15.000109": 0.00364}, "O": {"15.994915": 0.99757, "16.999132": 0.00038, "17.99916": 0.00205}, "F": {"18.998403": 1.0}, "Ne": {"19.99244": 0.9048, "20.993847": 0.0027, "21.991385": 0.0925}, "Na": {"22.989769": 1.0}, "Mg": {"23.985042": 0.7899, "24.985837": 0.1, "25.982593": 0.1101}, "Al": {"26.981539": 1.0}, "Si": {"27.976927": 0.92223, "28.976495": 0.04685, "29.97377": 0.03092}, "P": {"30.973762": 1.0}, "S": {"31.972071": 0.9499, "32.971459": 0.0075, "33.967867": 0.0425, "35.967081": 0.0001}, "Cl": {"34.968853": 0.7576, "36.965903": 0.2424}, "Ar": {"35.967545": 0.003336, "37.962732": 0.000629, "39.962383": 0.996035}, "K": {"38.963706": 0.932581, "39.963998": 0.000117, "40.961825": 0.067302}, "Ca": {"39.962591": 0.96941, "41.958618": 0.00647, "42.958766": 0.00135, "43.955482": 0.02086, "45.953689": 4e-05, "47.952523": 0.00187}, "Sc": {"44.955908": 1.0}, "Ti": {"45.952628": 0.0825, "46.951759": 0.0744, "47.947942": 0.7372, "48.947866": 0.0541, "49.944787": 0.0518}, "V": {"49.947156": 0.0025, "50.943957": 0.9975}, "Cr": {"49.946042": 0.04345, "51.940506": 0.83789, "52.940648": 0.09501, "53.938879": 0.02365}, "Mn": {"54.938044": 1.0}, "Fe": {"53.939609": 0.05845, "55.934936": 0.91754, "56.935393": 0.02119, "57.933274": 0.00282}, "Co": {"58.933194": 1.0}, "Ni": {"57.935342": 0.68077, "59.930786": 0.26223, "60.931056": 0.011399, "61.928345": 0.036346, "63.927967": 0.009255}, "Cu": {"62.929598": 0.6915, "64.92779": 0.3085}, "Zn": {"63.929142": 0.4917, "65.926034": 0.2773, "66.927128": 0.0404, "67.924845": 0.1845, "69.925319": 0.0061}, "Ga": {"68.925573": 0.60108, "70.924703": 0.39892}, "Ge": {"69.924249": 0.2057, "71.922076": 0.2745, "72.923459": 0.0775, "73.921178": 0.365, "75.921403": 0.0773}, "As": {"74.921595": 1.0}, "Se": {"73.922476": 0.0089, "75.919214": 0.0937, "76.919914": 0.0763, "77.917309": 0.2377, "79.916522": 0.4961, "81.916699": 0.0873}, "Br": {"78.918338": 0.5069, "80.91629": 0.4931}, "Kr": {"77.920365": 0.00355, "79.916378": 0.02286, "81.913483": 0.11593, "82.914127": 0.115, "83.911498": 0.56987, "85.910611": 0.17279}, "Rb": {"84.91179": 0.7217, "86.909181": 0.2783}, "Sr": {"83.913419": 0.0056, "85.909261": 0.0986, "86.908878": 0.07, "87.905613": 0.8258}, "Y": {"88.90584": 1.0}, "Zr": {"89.904698": 0.5145, "90.90564": 0.1122, "91.905035": 0.1715, "93.906311": 0.1738, "95.908271": 0.028}, "Nb": {"92.906373": 1.0}, "Mo": {"91.906808": 0.1453, "93.905085": 0.0915, "94.905839": 0.1584, "95.904676": 0.1667, "96.906018": 0.096, "97.905405": 0.2439, "99.907472": 0.0982}, "Tc": {"96.906367": 0.0, "97.907212": 0.0, "98.906251": 0.0}, "Ru": {"95.90759": 0.0554, "97.905287": 0.0187, "98.905934": 0.1276, "99.904214": 0.126, "100.905577": 0.1706, "101.904344": 0.3155, "103.905428": 0.1862}, "Rh": {"102.905498": 1.0}, "Pd": {"101.905602": 0.0102, "103.904031": 0.1114, "104.90508": 0.2233, "105.90348": 0.2733, "107.903892": 0.2646, "109.905172": 0.1172}, "Ag": {"106.905092": 0.51839, "108.904755": 0.48161}, "Cd": {"105.90646": 0.0125, "107.904183": 0.0089, "109.903007": 0.1249, "110.904183": 0.128, "111.902763": 0.2413, "112.904408": 0.1222, "113.903365": 0.2873, "115.904763": 0.0749}, "In": {"112.904062": 0.0429, "114.903879": 0.9571}, "Sn": {"111.904824": 0.0097, "113.902783": 0.0066, "114.903345": 0.0034, "115.901743": 0.1454, "116.902954": 0.0768, "117.901607": 0.2422, "118.903311": 0.0859, "119.902202": 0.3258, "121.903444": 0.0463, "123.905277": 0.0579}, "Sb": {"120.903812": 0.5721, "122.904213": 0.4279}, "Te": {"119.904059": 0.0009, "121.903043": 0.0255, "122.90427": 0.0089, "123.902817": 0.0474, "124.90443": 0.0707, "125.903311": 0.1884, "127.904461": 0.3174, "129.906223": 0.3408}, "I": {"126.904472": 1.0}, "Xe": {"123.905892": 0.000952, "125.904298": 0.00089, "127.903531": 0.019102, "128.904781": 0.264006, "129.903509": 0.04071, "130.905084": 0.212324, "131.904155": 0.269086, "133.905395": 0.104357, "135.907214": 0.088573}, "Cs": {"132.905452": 1.0}, "Ba": {"129.906321": 0.00106, "131.905061": 0.00101, "133.904508": 0.02417, "134.905688": 0.06592, "135.904576": 0.07854, "136.905827": 0.11232, "137.905247": 0.71698}, "La": {"137.907115": 0.000888, "138.906356": 0.999112}, "Ce": {"135.907129": 0.00185, "137.905991": 0.00251, "139.905443": 0.8845, "141.90925": 0.11114}, "Pr": {"140.907658": 1.0}, "Nd": {"141.907729": 0.27152, "142.90982": 0.12174, "143.910093": 0.23798, "144.912579": 0.08293, "145.913123": 0.17189, "147.916899": 0.05756, "149.920902": 0.05638}, "Pm": {"144.912756": 0.0, "146.915145": 0.0}, "Sm": {"143.912006": 0.0307, "146.914904": 0.1499, "147.914829": 0.1124, "148.917192": 0.1382, "149.917283": 0.0738, "151.91974": 0.2675, "153.922217": 0.2275}, "Eu": {"150.919858": 0.4781, "152.921238": 0.5219}, "Gd": {"151.9198": 0.002, "153.920874": 0.0218, "154.92263": 0.148, "155.922131": 0.2047, "156.923969": 0.1565, "157.924112": 0.2484, "159.927062": 0.2186}, "Tb": {"158.925355": 1.0}, "Dy": {"155.924285": 0.00056, "157.924416": 0.00095, "159.925205": 0.02329, "160.926941": 0.18889, "161.926806": 0.25475, "162.928738": 0.24896, "163.929182": 0.2826}, "Ho": {"164.930329": 1.0}, "Er": {"161.928788": 0.00139, "163.929209": 0.01601, "165.930299": 0.33503, "166.932055": 0.22869, "167.932377": 0.26978, "169.93547": 0.1491}, "Tm": {"168.934218": 1.0}, "Yb": {"167.93389": 0.00123, "169.934766": 0.02982, "170.93633": 0.1409, "171.936386": 0.2168, "172.938215": 0.16103, "173.938866": 0.32026, "175.942576": 0.12996}, "Lu": {"174.940775": 0.97401, "175.94269": 0.02599}, "Hf": {"173.940046": 0.0016, "175.941408": 0.0526, "176.943228": 0.186, "177.943706": 0.2728, "178.945823": 0.1362, "179.946557": 0.3508}, "Ta": {"179.947465": 0.00012, "180.947996": 0.99988}, "W": {"179.946711": 0.0012, "181.948204": 0.265, "182.950223": 0.1431, "183.950931": 0.3064, "185.954363": 0.2843}, "Re": {"184.952955": 0.374, "186.95575": 0.626}, "Os": {"183.952488": 0.0002, "185.953835": 0.0159, "186.955747": 0.0196, "187.955835": 0.1324, "188.958144": 0.1615, "189.958444": 0.2626, "191.961477": 0.4078}, "Ir": {"190.960589": 0.373, "192.962922": 0.627}, "Pt": {"189.95993": 0.00012, "191.961039": 0.00782, "193.962681": 0.3286, "194.964792": 0.3378, "195.964952": 0.2521, "197.967895": 0.07356}, "Au": {"196.966569": 1.0}, "Hg": {"195.965833": 0.0015, "197.966769": 0.0997, "198.968281": 0.1687, "199.968327": 0.231, "200.970303": 0.1318, "201.970643": 0.2986, "203.973494": 0.0687}, "Tl": {"202.972345": 0.2952, "204.974428": 0.7048}, "Pb": {"203.973044": 0.014, "205.974466": 0.241, "206.975897": 0.221, "207.976653": 0.524}, "Bi": {"208.980399": 1.0}, "Po": {"208.982431": 0.0, "209.982874": 0.0}, "At": {"209.987148": 0.0, "210.987497": 0.0}, "Rn": {"210.990601": 0.0, "220.011394": 0.0, "222.017578": 0.0}, "Fr": {"223.019736": 0.0}, "Ra": {"223.018502": 0.0, "224.020212": 0.0, "226.02541": 0.0, "228.031071": 0.0}, "Ac": {"227.027752": 0.0}, "Th": {"230.033134": 0.0, "232.038056": 1.0}, "Pa": {"231.035884": 1.0}, "U": {"233.039636": 0.0, "234.040952": 5.4e-05, "235.04393": 0.007204, "236.045568": 0.0, "238.050788": 0.992742}, "Np": {"236.04657": 0.0, "237.048174": 0.0}, "Pu": {"238.04956": 0.0, "239.052164": 0.0, "240.053814": 0.0, "241.056852": 0.0, "242.058743": 0.0, "244.064205": 0.0}, "Am": {"241.056829": 0.0, "243.061381": 0.0}, "Cm": {"243.061389": 0.0, "244.062753": 0.0, "245.065492": 0.0, "246.067224": 0.0, "247.070354": 0.0, "248.07235": 0.0}, "Bk": {"247.070307": 0.0, "249.074988": 0.0}, "Cf": {"249.074854": 0.0, "250.076406": 0.0, "251.079589": 0.0, "252.081627": 0.0}, "Es": {"252.08298": 0.0}, "Fm": {"257.095106": 0.0}, "Md": {"258.098432": 0.0, "260.10365": 0.0}, "No": {"259.10103": 0.0}, "Lr": {"262.10961": 0.0}, "Rf": {"267.12179": 0.0}, "Db": {"268.12567": 0.0}, "Sg": {"271.13393": 0.0}, "Bh": {"272.13826": 0.0}, "Hs": {"270.13429": 0.0}, "Mt": {"276.15159": 0.0}, "Ds": {"281.16451": 0.0}, "Rg": {"280.16514": 0.0}, "Cn": {"285.17712": 0.0}, "Nh": {"284.17873": 0.0}, "Fl": {"289.19042": 0.0}, "Mc": {"288.19274": 0.0}, "Lv": {"293.20449": 0.0}, "Ts": {"292.20746": 0.0}, "Og": {"294.21392": 0.0}}

stjames-0.0.42/stjames/data/nist_isotopes.json

@@ -0,0 +1 @@
+{"1": {"1": [1.00782503223, 0.999885, 1.00784], "2": [2.01410177812, 0.000115, 1.00784], "3": [3.0160492779, 0, 1.00784]}, "2": {"3": [3.0160293201, 1.34e-06, 4.002602], "4": [4.00260325413, 0.99999866, 4.002602]}, "3": {"6": [6.0151228874, 0.0759, 6.938], "7": [7.0160034366, 0.9241, 6.938]}, "4": {"9": [9.012183065, 1.0, 9.0121831]}, "5": {"10": [10.01293695, 0.199, 10.806], "11": [11.00930536, 0.801, 10.806]}, "6": {"12": [12.0, 0.9893, 12.0096], "13": [13.00335483507, 0.0107, 12.0096], "14": [14.0032419884, 0, 12.0096]}, "7": {"14": [14.00307400443, 0.99636, 14.00643], "15": [15.00010889888, 0.00364, 14.00643]}, "8": {"16": [15.99491461957, 0.99757, 15.99903], "17": [16.9991317565, 0.00038, 15.99903], "18": [17.99915961286, 0.00205, 15.99903]}, "9": {"19": [18.99840316273, 1.0, 18.998403163]}, "10": {"20": [19.9924401762, 0.9048, 20.1797], "21": [20.993846685, 0.0027, 20.1797], "22": [21.991385114, 0.0925, 20.1797]}, "11": {"23": [22.989769282, 1.0, 22.98976928]}, "12": {"24": [23.985041697, 0.7899, 24.304], "25": [24.985836976, 0.1, 24.304], "26": [25.982592968, 0.1101, 24.304]}, "13": {"27": [26.98153853, 1.0, 26.9815385]}, "14": {"28": [27.97692653465, 0.92223, 28.084], "29": [28.9764946649, 0.04685, 28.084], "30": [29.973770136, 0.03092, 28.084]}, "15": {"31": [30.97376199842, 1.0, 30.973761998]}, "16": {"32": [31.9720711744, 0.9499, 32.059], "33": [32.9714589098, 0.0075, 32.059], "34": [33.967867004, 0.0425, 32.059], "36": [35.96708071, 0.0001, 32.059]}, "17": {"35": [34.968852682, 0.7576, 35.446], "37": [36.965902602, 0.2424, 35.446]}, "18": {"36": [35.967545105, 0.003336, 39.948], "38": [37.96273211, 0.000629, 39.948], "40": [39.9623831237, 0.996035, 39.948]}, "19": {"39": [38.9637064864, 0.932581, 39.0983], "40": [39.963998166, 0.000117, 39.0983], "41": [40.9618252579, 0.067302, 39.0983]}, "20": {"40": [39.962590863, 0.96941, 40.078], "42": [41.95861783, 0.00647, 40.078], "43": [42.95876644, 0.00135, 40.078], "44": [43.95548156, 0.02086, 40.078], 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[281.16451, 0, 281.16451]}, "111": {"280": [280.16514, 0, 280.16514]}, "112": {"285": [285.17712, 0, 285.17712]}, "113": {"284": [284.17873, 0, 284.17873]}, "114": {"289": [289.19042, 0, 289.19042]}, "115": {"288": [288.19274, 0, 288.19274]}, "116": {"293": [293.20449, 0, 293.20449]}, "117": {"292": [292.20746, 0, 292.20746]}, "118": {"294": [294.21392, 0, 294.21392]}}

stjames-0.0.42/stjames/data/symbol_element.json

@@ -0,0 +1 @@
+{"Bq": 0, "H": 1, "He": 2, "Li": 3, "Be": 4, "B": 5, "C": 6, "N": 7, "O": 8, "F": 9, "Ne": 10, "Na": 11, "Mg": 12, "Al": 13, "Si": 14, "P": 15, "S": 16, "Cl": 17, "Ar": 18, "K": 19, "Ca": 20, "Sc": 21, "Ti": 22, "V": 23, "Cr": 24, "Mn": 25, "Fe": 26, "Co": 27, "Ni": 28, "Cu": 29, "Zn": 30, "Ga": 31, "Ge": 32, "As": 33, "Se": 34, "Br": 35, "Kr": 36, "Rb": 37, "Sr": 38, "Y": 39, "Zr": 40, "Nb": 41, "Mo": 42, "Tc": 43, "Ru": 44, "Rh": 45, "Pd": 46, "Ag": 47, "Cd": 48, "In": 49, "Sn": 50, "Sb": 51, "Te": 52, "I": 53, "Xe": 54, "Cs": 55, "Ba": 56, "La": 57, "Ce": 58, "Pr": 59, "Nd": 60, "Pm": 61, "Sm": 62, "Eu": 63, "Gd": 64, "Tb": 65, "Dy": 66, "Ho": 67, "Er": 68, "Tm": 69, "Yb": 70, "Lu": 71, "Hf": 72, "Ta": 73, "W": 74, "Re": 75, "Os": 76, "Ir": 77, "Pt": 78, "Au": 79, "Hg": 80, "Tl": 81, "Pb": 82, "Bi": 83, "Po": 84, "At": 85, "Rn": 86, "Fr": 87, "Ra": 88, "Ac": 89, "Th": 90, "Pa": 91, "U": 92, "Np": 93, "Pu": 94, "Am": 95, "Cm": 96, "Bk": 97, "Cf": 98, "Es": 99, "Fm": 100, "Md": 101, "No": 102, "Lr": 103, "Rf": 104, "Db": 105, "Sg": 106, "Bh": 107, "Hs": 108, "Mt": 109, "Ds": 110, "Rg": 111, "Cn": 112, "Nh": 113, "Fl": 114, "Mc": 115, "Lv": 116, "Ts": 117, "Og": 118}

{stjames-0.0.41 → stjames-0.0.42/stjames.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: stjames
-Version: 0.0.41
+Version: 0.0.42
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames

{stjames-0.0.41 → stjames-0.0.42}/stjames.egg-info/SOURCES.txt

@@ -32,8 +32,12 @@ stjames.egg-info/dependency_links.txt
 stjames.egg-info/requires.txt
 stjames.egg-info/top_level.txt
 stjames/data/__init__.py
+stjames/data/bragg_radii.json
 stjames/data/elements.py
+stjames/data/isotopes.json
+stjames/data/nist_isotopes.json
 stjames/data/read_nist_isotopes.py
+stjames/data/symbol_element.json
 stjames/workflows/__init__.py
 stjames/workflows/admet.py
 stjames/workflows/basic_calculation.py