10156948348

Committed 30 Jul 2024 05:58AM UTC coverage: 80.1% (+0.05%) from 80.055%

Build # 10156948348

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Pull #312

github

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web-flow

Commit Message

Merge 983068074 into 10191322b

Pull Request Pull Request #312: Provide functions for reference data

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50.0

/atomistics/referencedata/mendeleevdb.py

from mendeleev.fetch import fetch_table


def get_chemical_information_from_mendeleev(chemical_symbol: str) -> dict:
    """
    Get information of a given chemical element

    Args:
        chemical_symbol: Chemical Element like Au for Gold

    Returns:
        dict: Dictionary with the following keys
            abundance_crust: Abundance in the Earth’s crust in mg/kg
            abundance_sea: Abundance in the seas in mg/L
            atomic_number: Atomic number
            atomic_radius_rahm: Atomic radius by Rahm et al. in pm
            atomic_radius: Atomic radius in pm
            atomic_volume: Atomic volume in cm^3/mol
            atomic_weight_uncertainty: Atomic weight uncertainty in Da
            atomic_weight: Relative atomic weight in Da
            block: Block in periodic table
            boiling_point: Boiling point in K
            c6_gb: C_6 dispersion coefficient according to Gould & Bučko in hartree/bohr^6
            c6: C_6 dispersion coefficient in hartree/bohr^6
            cas: Chemical Abstracts Serice identifier
            covalent_radius_bragg: Covalent radius by Bragg in pm
            covalent_radius_cordero: Covalent radius by Cerdero et al. in pm
            covalent_radius_pyykko_double: Double bond covalent radius by Pyykko et al. in pm
            covalent_radius_pyykko_triple: Triple bond covalent radius by Pyykko et al. in pm
            covalent_radius_pyykko: Single bond covalent radius by Pyykko et al. in pm
            cpk_color: Element color in CPK convention
            critical_pressure: Critical pressure in MPa
            critical_temperature: Critical temperature in K
            density: Density at 295K in g/cm^3
            description: Short description of the element
            dipole_polarizability_unc: Uncertainty of the dipole polarizability in bohr^3
            dipole_polarizability: Dipole polarizability in bohr^3
            discoverers: The discoverers of the element
            discovery_location: The location where the element was discovered
            discovery_year: The year the element was discovered
            econf: Ground state electronic configuration
            electron_affinity: Electron affinity in eV
            electronegativity_allen: Allen’s scale of electronegativity in eV
            electronegativity_allred_rochow: Allred and Rochow’s scale of electronegativity in e^2/pm^2
            electronegativity_cottrell_sutton: Cottrell and Sutton’s scale of electronegativity in e^0.5/pm^0.5
            electronegativity_ghosh: Ghosh’s scale of electronegativity in 1/pm
            electronegativity_gordy: Gordy’s scale of electronegativity in e/pm
            electronegativity_li_xue: Li and Xue’s scale of electronegativity in 1/pm
            electronegativity_martynov_batsanov: Martynov and Batsanov’s scale of electronegativity in eV^0.5
            electronegativity_mulliken: Mulliken’s scale of electronegativity in eV
            electronegativity_nagle: Nagle’s scale of electronegativity in 1/bohr
            electronegativity_pauling: Pauling’s scale of electronegativity
            electronegativity_sanderson: Sanderson’s scale of electronegativity
            electrons: Number of electrons
            electrophilicity: Parr’s electrophilicity index
            evaporation_heat: Evaporation heat in kJ/mol
            fusion_heat: Fusion heat in kJ/mol
            gas_basicity: Gas basicity in kJ/mol
            geochemical_class: Geochemical classification
            glawe_number: Glawe’s number (scale)
            goldschmidt_class: Goldschmidt classification
            group: Group in the periodic table
            hardness: Absolute hardness. Can also be calcualted for ions. in eV
            heat_of_formation: Heat of formation in kJ/mol
            inchi: International Chemical Identifier
            ionenergy: See IonizationEnergy class documentation
            ionic_radii: See IonicRadius class documentation
            is_monoisotopic: Is the element monoisotopic
            is_radioactive: Is the element radioactive
            isotopes: See Isotope class documentation
            jmol_color: Element color in Jmol convention
            lattice_constant: Lattice constant
            lattice_structure: Lattice structure code
            mass_number: Mass number of the most abundant isotope
            melting_point: Melting point in K
            mendeleev_number: Mendeleev’s number
            metallic_radius_c12: Metallic radius with 12 nearest neighbors in pm
            metallic_radius: Single-bond metallic radius in pm
            molar_heat_capacity: Molar heat capacity @ 25 C, 1 bar in J/mol/K
            molcas_gv_color: Element color in MOCAS GV convention
            name_origin: Origin of the name
            name: Name in English
            neutrons: Number of neutrons
            nist_webbook_url: URL for the NIST Chemistry WebBook
            nvalence: Number of valence electrons
            oxides: Possible oxides based on oxidation numbers
            oxistates: See OxidationState class documentation
            period: Period in periodic table
            pettifor_number: Pettifor scale
            proton_affinity: Proton affinity in kJ/mol
            protons: Number of protons
            sconst: See ScreeningConstant class documentation
            series: Series in the periodic table
            softness: Absolute softness. Can also be calculated for ions. in 1/eV
            sources: Sources of the element
            specific_heat_capacity: Specific heat capacity @ 25 C, 1 bar in J/g/K
            symbol: Chemical symbol
            thermal_conductivity: Thermal conductivity @25 C in W/m/K
            triple_point_pressure: Presseure of the triple point in kPa
            triple_point_temperature: Temperature of the triple point in K
            uses: Main applications of the element
            vdw_radius_alvarez: Van der Waals radius according to Alvarez in pm
            vdw_radius_batsanov: Van der Waals radius according to Batsanov in pm
            vdw_radius_bondi: Van der Waals radius according to Bondi in pm
            vdw_radius_dreiding: Van der Waals radius from the DREIDING FF in pm
            vdw_radius_mm3: Van der Waals radius from the MM3 FF in pm
            vdw_radius_rt: Van der Waals radius according to Rowland and Taylor in pm
            vdw_radius_truhlar: Van der Waals radius according to Truhlar in pm
            vdw_radius_uff: Van der Waals radius from the UFF in pm
            vdw_radius: Van der Waals radius in pm
            zeff: Effective nuclear charge
    """
    df = fetch_table("elements")
    return df[df.symbol == chemical_symbol].squeeze(axis=0).to_dict()

1	from mendeleev.fetch import fetch_table	1✔
2
3
4	def get_chemical_information_from_mendeleev(chemical_symbol: str) -> dict:	1✔
5	"""
6	Get information of a given chemical element
7
8	Args:
9	chemical_symbol: Chemical Element like Au for Gold
10
11	Returns:
12	dict: Dictionary with the following keys
13	abundance_crust: Abundance in the Earth’s crust in mg/kg
14	abundance_sea: Abundance in the seas in mg/L
15	atomic_number: Atomic number
16	atomic_radius_rahm: Atomic radius by Rahm et al. in pm
17	atomic_radius: Atomic radius in pm
18	atomic_volume: Atomic volume in cm^3/mol
19	atomic_weight_uncertainty: Atomic weight uncertainty in Da
20	atomic_weight: Relative atomic weight in Da
21	block: Block in periodic table
22	boiling_point: Boiling point in K
23	c6_gb: C_6 dispersion coefficient according to Gould & Bučko in hartree/bohr^6
24	c6: C_6 dispersion coefficient in hartree/bohr^6
25	cas: Chemical Abstracts Serice identifier
26	covalent_radius_bragg: Covalent radius by Bragg in pm
27	covalent_radius_cordero: Covalent radius by Cerdero et al. in pm
28	covalent_radius_pyykko_double: Double bond covalent radius by Pyykko et al. in pm
29	covalent_radius_pyykko_triple: Triple bond covalent radius by Pyykko et al. in pm
30	covalent_radius_pyykko: Single bond covalent radius by Pyykko et al. in pm
31	cpk_color: Element color in CPK convention
32	critical_pressure: Critical pressure in MPa
33	critical_temperature: Critical temperature in K
34	density: Density at 295K in g/cm^3
35	description: Short description of the element
36	dipole_polarizability_unc: Uncertainty of the dipole polarizability in bohr^3
37	dipole_polarizability: Dipole polarizability in bohr^3
38	discoverers: The discoverers of the element
39	discovery_location: The location where the element was discovered
40	discovery_year: The year the element was discovered
41	econf: Ground state electronic configuration
42	electron_affinity: Electron affinity in eV
43	electronegativity_allen: Allen’s scale of electronegativity in eV
44	electronegativity_allred_rochow: Allred and Rochow’s scale of electronegativity in e^2/pm^2
45	electronegativity_cottrell_sutton: Cottrell and Sutton’s scale of electronegativity in e^0.5/pm^0.5
46	electronegativity_ghosh: Ghosh’s scale of electronegativity in 1/pm
47	electronegativity_gordy: Gordy’s scale of electronegativity in e/pm
48	electronegativity_li_xue: Li and Xue’s scale of electronegativity in 1/pm
49	electronegativity_martynov_batsanov: Martynov and Batsanov’s scale of electronegativity in eV^0.5
50	electronegativity_mulliken: Mulliken’s scale of electronegativity in eV
51	electronegativity_nagle: Nagle’s scale of electronegativity in 1/bohr
52	electronegativity_pauling: Pauling’s scale of electronegativity
53	electronegativity_sanderson: Sanderson’s scale of electronegativity
54	electrons: Number of electrons
55	electrophilicity: Parr’s electrophilicity index
56	evaporation_heat: Evaporation heat in kJ/mol
57	fusion_heat: Fusion heat in kJ/mol
58	gas_basicity: Gas basicity in kJ/mol
59	geochemical_class: Geochemical classification
60	glawe_number: Glawe’s number (scale)
61	goldschmidt_class: Goldschmidt classification
62	group: Group in the periodic table
63	hardness: Absolute hardness. Can also be calcualted for ions. in eV
64	heat_of_formation: Heat of formation in kJ/mol
65	inchi: International Chemical Identifier
66	ionenergy: See IonizationEnergy class documentation
67	ionic_radii: See IonicRadius class documentation
68	is_monoisotopic: Is the element monoisotopic
69	is_radioactive: Is the element radioactive
70	isotopes: See Isotope class documentation
71	jmol_color: Element color in Jmol convention
72	lattice_constant: Lattice constant
73	lattice_structure: Lattice structure code
74	mass_number: Mass number of the most abundant isotope
75	melting_point: Melting point in K
76	mendeleev_number: Mendeleev’s number
77	metallic_radius_c12: Metallic radius with 12 nearest neighbors in pm
78	metallic_radius: Single-bond metallic radius in pm
79	molar_heat_capacity: Molar heat capacity @ 25 C, 1 bar in J/mol/K
80	molcas_gv_color: Element color in MOCAS GV convention
81	name_origin: Origin of the name
82	name: Name in English
83	neutrons: Number of neutrons
84	nist_webbook_url: URL for the NIST Chemistry WebBook
85	nvalence: Number of valence electrons
86	oxides: Possible oxides based on oxidation numbers
87	oxistates: See OxidationState class documentation
88	period: Period in periodic table
89	pettifor_number: Pettifor scale
90	proton_affinity: Proton affinity in kJ/mol
91	protons: Number of protons
92	sconst: See ScreeningConstant class documentation
93	series: Series in the periodic table
94	softness: Absolute softness. Can also be calculated for ions. in 1/eV
95	sources: Sources of the element
96	specific_heat_capacity: Specific heat capacity @ 25 C, 1 bar in J/g/K
97	symbol: Chemical symbol
98	thermal_conductivity: Thermal conductivity @25 C in W/m/K
99	triple_point_pressure: Presseure of the triple point in kPa
100	triple_point_temperature: Temperature of the triple point in K
101	uses: Main applications of the element
102	vdw_radius_alvarez: Van der Waals radius according to Alvarez in pm
103	vdw_radius_batsanov: Van der Waals radius according to Batsanov in pm
104	vdw_radius_bondi: Van der Waals radius according to Bondi in pm
105	vdw_radius_dreiding: Van der Waals radius from the DREIDING FF in pm
106	vdw_radius_mm3: Van der Waals radius from the MM3 FF in pm
107	vdw_radius_rt: Van der Waals radius according to Rowland and Taylor in pm
108	vdw_radius_truhlar: Van der Waals radius according to Truhlar in pm
109	vdw_radius_uff: Van der Waals radius from the UFF in pm
110	vdw_radius: Van der Waals radius in pm
111	zeff: Effective nuclear charge
112	"""
NEW 113	df = fetch_table("elements")	×
NEW 114	return df[df.symbol == chemical_symbol].squeeze(axis=0).to_dict()	×

pyiron / atomistics / 10156948348

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