From 4f19265982ecda6471c78724381a29905c3fc399 Mon Sep 17 00:00:00 2001 From: Anubhav Jain Date: Fri, 14 Jan 2022 03:28:51 -0800 Subject: [PATCH] Update to v0.7.5 --- docs/_sources/dataset_summary.rst.txt | 44 +++++++++++++++- docs/_sources/featurizer_summary.rst.txt | 2 +- docs/_static/documentation_options.js | 2 +- docs/changelog.html | 6 +-- docs/contributors.html | 6 +-- docs/dataset_addition_guide.html | 6 +-- docs/dataset_summary.html | 47 ++++++++++++++++-- docs/example_bulkmod.html | 6 +-- docs/featurizer_summary.html | 8 +-- docs/genindex.html | 22 +++++--- docs/index.html | 6 +-- docs/installation.html | 6 +-- docs/matminer.data_retrieval.html | 8 +-- docs/matminer.data_retrieval.tests.html | 6 +-- docs/matminer.datasets.html | 6 +-- docs/matminer.datasets.tests.html | 11 ++-- docs/matminer.featurizers.composition.html | 22 ++++---- ...atminer.featurizers.composition.tests.html | 6 +-- docs/matminer.featurizers.html | 23 ++++++--- docs/matminer.featurizers.site.html | 26 ++++++++-- docs/matminer.featurizers.site.tests.html | 6 +-- docs/matminer.featurizers.structure.html | 34 ++++++------- .../matminer.featurizers.structure.tests.html | 6 +-- docs/matminer.featurizers.tests.html | 6 +-- docs/matminer.featurizers.utils.html | 12 ++--- docs/matminer.featurizers.utils.tests.html | 6 +-- docs/matminer.figrecipes.html | 6 +-- docs/matminer.figrecipes.tests.html | 6 +-- docs/matminer.html | 6 +-- docs/matminer.utils.data_files.html | 6 +-- docs/matminer.utils.html | 26 +++++----- docs/matminer.utils.tests.html | 6 +-- docs/modules.html | 6 +-- docs/objects.inv | Bin 8550 -> 8617 bytes docs/py-modindex.html | 6 +-- docs/search.html | 6 +-- docs/searchindex.js | 2 +- docs_rst/dataset_summary.rst | 44 +++++++++++++++- docs_rst/featurizer_summary.rst | 2 +- matminer/__init__.py | 2 +- setup.py | 2 +- 41 files changed, 315 insertions(+), 150 deletions(-) diff --git a/docs/_sources/dataset_summary.rst.txt b/docs/_sources/dataset_summary.rst.txt index 3ed530a9d..ad34c84bc 100644 --- a/docs/_sources/dataset_summary.rst.txt +++ b/docs/_sources/dataset_summary.rst.txt @@ -1,7 +1,7 @@ ================= Table of Datasets ================= -Find a table of all 42 datasets available in matminer here. +Find a table of all 43 datasets available in matminer here. .. list-table:: :align: left @@ -134,6 +134,9 @@ Find a table of all 42 datasets available in matminer here. * - :code:`steel_strength` - 312 steels with experimental yield strength and ultimate tensile strength, extracted and cleaned (including de-duplicating) from Citrine. - 312 + * - :code:`superconductivity2018` + - Dataset of ~16,000 experimental superconductivity records (critical temperatures) from Stanev et al., originally from the Japanese National Institute for Materials Science + - 16414 * - :code:`wolverton_oxides` - 4,914 perovskite oxides containing composition data, lattice constants, and formation + vacancy formation energies - 4914 @@ -2282,6 +2285,45 @@ https://citrination.com/datasets/153092/ +--------------------- +superconductivity2018 +--------------------- +Dataset of ~16,000 experimental superconductivity records (critical temperatures) from Stanev et al., originally from the Japanese National Institute for Materials Science. Does not include structural data. Includes ~300 measurements from materials found without superconductivity (Tc=0). No modifications were made to the core dataset, aside from basic file type change to json for (un)packaging with matminer. Reproduced under the Creative Commons 4.0 license, which can be found here: http://creativecommons.org/licenses/by/4.0/. + +**Number of entries:** 16414 + +.. list-table:: + :align: left + :widths: 20 80 + :header-rows: 1 + + * - Column + - Description + * - :code:`composition` + - Chemical formula. + * - :code:`Tc` + - Experimental superconducting temperature, in K. + + + +**Reference** + +https://doi.org/10.1038/s41524-018-0085-8 + + + +**Bibtex Formatted Citations** + +.. code-block:: text + + + @article{Stanev2018, doi = {10.1038/s41524-018-0085-8}, url = {https://doi.org/10.1038/s41524-018-0085-8}, year = {2018}, month = jun, publisher = {Springer Science and Business Media {LLC}}, volume = {4}, number = {1}, author = {Valentin Stanev and Corey Oses and A. Gilad Kusne and Efrain Rodriguez and Johnpierre Paglione and Stefano Curtarolo and Ichiro Takeuchi}, title = {Machine learning modeling of superconducting critical temperature}, journal = {npj Computational Materials} } + + @misc{NIMSSuperCon, howpublished={http://supercon.nims.go.jp/index_en.html}, title={SuperCon}, author={National Institute of Materials Science, Materials Information Station}} + + + + ---------------- wolverton_oxides ---------------- diff --git a/docs/_sources/featurizer_summary.rst.txt b/docs/_sources/featurizer_summary.rst.txt index 606d060e1..4754c0d96 100644 --- a/docs/_sources/featurizer_summary.rst.txt +++ b/docs/_sources/featurizer_summary.rst.txt @@ -477,7 +477,7 @@ _________ :code:`matminer.featurizers.structure.composite` - Structure featurizers producing more than one kind of structue feature data. + Structure featurizers producing more than one kind of structure feature data. .. list-table:: :align: left diff --git a/docs/_static/documentation_options.js b/docs/_static/documentation_options.js index e009a7627..ba2eb3c33 100644 --- a/docs/_static/documentation_options.js +++ b/docs/_static/documentation_options.js @@ -1,6 +1,6 @@ var DOCUMENTATION_OPTIONS = { URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'), - VERSION: '0.7.4', + VERSION: '0.7.5', LANGUAGE: 'None', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/docs/changelog.html b/docs/changelog.html index 7088b6737..077e78c2a 100644 --- a/docs/changelog.html +++ b/docs/changelog.html @@ -5,7 +5,7 @@ - MatMiner Changelog — matminer 0.7.4 documentation + MatMiner Changelog — matminer 0.7.5 documentation @@ -28,7 +28,7 @@

Navigation

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    • @@ -500,7 +500,7 @@

    Navigation

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    • diff --git a/docs/contributors.html b/docs/contributors.html index 297d0979b..8eb11b991 100644 --- a/docs/contributors.html +++ b/docs/contributors.html @@ -5,7 +5,7 @@ - MatMiner Contributors — matminer 0.7.4 documentation + MatMiner Contributors — matminer 0.7.5 documentation @@ -28,7 +28,7 @@

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    • @@ -151,7 +151,7 @@

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    • @@ -331,7 +331,7 @@

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    • diff --git a/docs/dataset_summary.html b/docs/dataset_summary.html index 144da61a2..e9d528307 100644 --- a/docs/dataset_summary.html +++ b/docs/dataset_summary.html @@ -5,7 +5,7 @@ - Table of Datasets — matminer 0.7.4 documentation + Table of Datasets — matminer 0.7.5 documentation @@ -28,7 +28,7 @@

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    • @@ -40,7 +40,7 @@

    Navigation

    Table of Datasets

    -

    Find a table of all 42 datasets available in matminer here.

    +

    Find a table of all 43 datasets available in matminer here.

    @@ -218,7 +218,11 @@

    Table of Datasets

    + + + + + @@ -2325,6 +2329,38 @@

    steel_strength +

    superconductivity2018

    +

    Dataset of ~16,000 experimental superconductivity records (critical temperatures) from Stanev et al., originally from the Japanese National Institute for Materials Science. Does not include structural data. Includes ~300 measurements from materials found without superconductivity (Tc=0). No modifications were made to the core dataset, aside from basic file type change to json for (un)packaging with matminer. Reproduced under the Creative Commons 4.0 license, which can be found here: http://creativecommons.org/licenses/by/4.0/.

    +

    Number of entries: 16414

    +

    wolverton_oxides

    superconductivity2018

    Dataset of ~16,000 experimental superconductivity records (critical temperatures) from Stanev et al., originally from the Japanese National Institute for Materials Science

    16414

    wolverton_oxides

    4,914 perovskite oxides containing composition data, lattice constants, and formation + vacancy formation energies

    4914
    ++++ + + + + + + + + + + + + + +

    Column

    Description

    composition

    Chemical formula.

    Tc

    Experimental superconducting temperature, in K.

    +

    Reference

    +

    https://doi.org/10.1038/s41524-018-0085-8

    +

    Bibtex Formatted Citations

    +
    @article{Stanev2018,   doi = {10.1038/s41524-018-0085-8},   url = {https://doi.org/10.1038/s41524-018-0085-8},   year = {2018},   month = jun,   publisher = {Springer Science and Business Media {LLC}},   volume = {4},   number = {1},   author = {Valentin Stanev and Corey Oses and A. Gilad Kusne and Efrain Rodriguez and Johnpierre Paglione and Stefano Curtarolo and Ichiro Takeuchi},   title = {Machine learning modeling of superconducting critical temperature},   journal = {npj Computational Materials} }
+
+@misc{NIMSSuperCon, howpublished={http://supercon.nims.go.jp/index_en.html},  title={SuperCon}, author={National Institute of Materials Science, Materials Information Station}}
+
    +
    +

    wolverton_oxides

    4,914 perovskite oxides containing composition data, lattice constants, and formation + vacancy formation energies. All perovskites are of the form ABO3. Adapted from a dataset presented by Emery and Wolverton.

    @@ -2454,6 +2490,7 @@

    Table of Contents

  • piezoelectric_tensor
  • ricci_boltztrap_mp_tabular
  • steel_strength
    • +
  • superconductivity2018
  • wolverton_oxides
    • @@ -2489,7 +2526,7 @@

    Navigation

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    • diff --git a/docs/example_bulkmod.html b/docs/example_bulkmod.html index 795807f5a..1115af0d1 100644 --- a/docs/example_bulkmod.html +++ b/docs/example_bulkmod.html @@ -5,7 +5,7 @@ - Predicting bulk moduli with matminer — matminer 0.7.4 documentation + Predicting bulk moduli with matminer — matminer 0.7.5 documentation @@ -28,7 +28,7 @@

    Navigation

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    • @@ -361,7 +361,7 @@

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    • diff --git a/docs/featurizer_summary.html b/docs/featurizer_summary.html index a54240509..da3177dc2 100644 --- a/docs/featurizer_summary.html +++ b/docs/featurizer_summary.html @@ -5,7 +5,7 @@ - bandstructure — matminer 0.7.4 documentation + bandstructure — matminer 0.7.5 documentation @@ -28,7 +28,7 @@

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    • @@ -628,7 +628,7 @@

    bonding

    composite

    matminer.featurizers.structure.composite

    -

    Structure featurizers producing more than one kind of structue feature data.

    +

    Structure featurizers producing more than one kind of structure feature data.

    @@ -918,7 +918,7 @@

    Navigation

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    • diff --git a/docs/genindex.html b/docs/genindex.html index dc199c166..5b40704e1 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -5,7 +5,7 @@ - Index — matminer 0.7.4 documentation + Index — matminer 0.7.5 documentation @@ -28,7 +28,7 @@

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    • @@ -1297,6 +1297,8 @@

    H

    I

    - +
    diff --git a/docs/index.html b/docs/index.html index f4a9d7c4c..fdb6c31d6 100644 --- a/docs/index.html +++ b/docs/index.html @@ -5,7 +5,7 @@ - matminer (Materials Data Mining) — matminer 0.7.4 documentation + matminer (Materials Data Mining) — matminer 0.7.5 documentation @@ -28,7 +28,7 @@

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    • diff --git a/docs/installation.html b/docs/installation.html index ab2a650f5..ca8f9589e 100644 --- a/docs/installation.html +++ b/docs/installation.html @@ -5,7 +5,7 @@ - Installing matminer — matminer 0.7.4 documentation + Installing matminer — matminer 0.7.5 documentation @@ -28,7 +28,7 @@

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    • diff --git a/docs/matminer.data_retrieval.html b/docs/matminer.data_retrieval.html index db492caf3..cce711742 100644 --- a/docs/matminer.data_retrieval.html +++ b/docs/matminer.data_retrieval.html @@ -5,7 +5,7 @@ - matminer.data_retrieval package — matminer 0.7.4 documentation + matminer.data_retrieval package — matminer 0.7.5 documentation @@ -28,7 +28,7 @@

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    • @@ -275,7 +275,7 @@

    matminer.data_retrieval.retrieve_MPDS module
    class matminer.data_retrieval.retrieve_base.BaseDataRetrieval
    -

    Bases: object

    +

    Bases: object

    Abstract class to retrieve data from various material APIs while adhering to a quasi-standard format for querying.

    ## Implementing a new DataRetrieval class

    @@ -429,7 +429,7 @@

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    • @@ -291,6 +291,11 @@

    Submodulestest_steel_strength()
    +
    +
    +test_superconductivity2018()
    +
    +
    test_wolverton_oxides()
    @@ -394,7 +399,7 @@

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    • diff --git a/docs/matminer.featurizers.composition.html b/docs/matminer.featurizers.composition.html index 2bc6ed7b2..138833bd4 100644 --- a/docs/matminer.featurizers.composition.html +++ b/docs/matminer.featurizers.composition.html @@ -5,7 +5,7 @@ - matminer.featurizers.composition package — matminer 0.7.4 documentation + matminer.featurizers.composition package — matminer 0.7.5 documentation @@ -28,7 +28,7 @@

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    • @@ -239,9 +239,9 @@

    Submodules
    -precheck(c: pymatgen.core.composition.Composition) → bool
    -

    Precheck a single entry. Miedema does not work for compositons -containing any elments for which the Miedema model has no parameters. +precheck(c: pymatgen.core.composition.Composition) → bool +

    Precheck a single entry. Miedema does not work for compositions +containing any elements for which the Miedema model has no parameters. To precheck an entire dataframe (qnd automatically gather the fraction of structures that will pass the precheck), please use precheck_dataframe.

    @@ -666,9 +666,9 @@

    Submodules
    -precheck(c: pymatgen.core.composition.Composition) → bool
    -

    Precheck a single entry. YangSolidSolution does not work for compositons -containing any binary elment combinations for which the model has no +precheck(c: pymatgen.core.composition.Composition) → bool +

    Precheck a single entry. YangSolidSolution does not work for compositions +containing any binary element combinations for which the model has no parameters. We can nearly equivalently approximate this by checking against the unary element list.

    To precheck an entire dataframe (qnd automatically gather @@ -1650,7 +1650,7 @@

    Submodules -
    valence_attributes (list of floats): Average number and/or

    fraction of valence electrons in specfied orbitals

    +
    valence_attributes (list of floats): Average number and/or

    fraction of valence electrons in specified orbitals

    @@ -1754,7 +1754,7 @@

    Submodules is any of the numbers defined in the “n_nearest” parameter of this class.

    If there are less than k efficient clusters in the system, we use -the maximum distance betweeen any two compositions (1) for the +the maximum distance between any two compositions (1) for the unmatched neighbors.

    Args:

    comp (Composition): Composition of material to evaluate

    @@ -2075,7 +2075,7 @@

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    • diff --git a/docs/matminer.featurizers.html b/docs/matminer.featurizers.html index d24ade66d..06f719452 100644 --- a/docs/matminer.featurizers.html +++ b/docs/matminer.featurizers.html @@ -5,7 +5,7 @@ - matminer.featurizers package — matminer 0.7.4 documentation + matminer.featurizers package — matminer 0.7.5 documentation @@ -28,7 +28,7 @@

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    • @@ -386,7 +386,7 @@

    Submodules
    class matminer.featurizers.base.BaseFeaturizer
    -

    Bases: sklearn.base.BaseEstimator, sklearn.base.TransformerMixin, abc.ABC

    +

    Bases: sklearn.base.BaseEstimator, sklearn.base.TransformerMixin, abc.ABC

    Abstract class to calculate features from raw materials input data such a compound formula or a pymatgen crystal structure or bandstructure object.

    @@ -677,7 +677,7 @@

    Submodules
    -precheck(*x) → bool
    +precheck(*x) → bool

    Precheck (provide an estimate of whether a featurizer will work or not) for a single entry (e.g., a single composition). If the entry fails the precheck, it will most likely fail featurization; if it passes, it is @@ -712,7 +712,7 @@

    Submodules
    -precheck_dataframe(df, col_id, return_frac=True, inplace=False) → Union[float, pandas.core.frame.DataFrame]
    +precheck_dataframe(df, col_id, return_frac=True, inplace=False) → Union[float, pandas.core.frame.DataFrame]

    Precheck an entire dataframe. Subclasses wanting to use precheck functionality should not override this method, they should override precheck (unless the entire df determines whether single entries pass @@ -2407,6 +2407,12 @@

    Submodules
    Args:
    expressions ([str]): list of sympy-parseable expressions

    representing a function of a single variable x, e. g. @@ -2429,6 +2435,11 @@

    Submodules +
    +ILLEGAL_CHARACTERS = ['|', ' ', '/', '\\', '?', '@', '#', '$', '%']
    +

    +
    __init__(expressions=None, multi_feature_depth=1, postprocess=None, combo_function=None, latexify_labels=False)
    @@ -2619,7 +2630,7 @@

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  • matminer.featurizers.site package
    • @@ -1450,6 +1450,26 @@

    Submodules +
    +matminer.featurizers.site.fingerprint.load_cn_motif_op_params()
    +

    Load the file for the local env motif parameters into a dictionary.

    +
    +
    Returns:

    (dict)

    +
    +
    +

    + +
    +
    +matminer.featurizers.site.fingerprint.load_cn_target_motif_op()
    +

    Load the file fpor the

    +
    +
    Returns:

    (dict)

    +
    +
    +
    +

    matminer.featurizers.site.misc module

    @@ -2198,7 +2218,7 @@

    Navigation

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    • diff --git a/docs/matminer.featurizers.site.tests.html b/docs/matminer.featurizers.site.tests.html index 8adbf39ca..10088bf6d 100644 --- a/docs/matminer.featurizers.site.tests.html +++ b/docs/matminer.featurizers.site.tests.html @@ -5,7 +5,7 @@ - matminer.featurizers.site.tests package — matminer 0.7.4 documentation + matminer.featurizers.site.tests package — matminer 0.7.5 documentation @@ -28,7 +28,7 @@

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    • @@ -282,7 +282,7 @@

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    • diff --git a/docs/matminer.featurizers.structure.html b/docs/matminer.featurizers.structure.html index 9920390dd..55a40d7f6 100644 --- a/docs/matminer.featurizers.structure.html +++ b/docs/matminer.featurizers.structure.html @@ -5,7 +5,7 @@ - matminer.featurizers.structure package — matminer 0.7.4 documentation + matminer.featurizers.structure package — matminer 0.7.5 documentation @@ -28,7 +28,7 @@

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    • @@ -792,13 +792,13 @@

    Submodules

    matminer.featurizers.structure.composite module

    -

    Structure featurizers producing more than one kind of structue feature data.

    +

    Structure featurizers producing more than one kind of structure feature data.

    class matminer.featurizers.structure.composite.JarvisCFID(use_cell=True, use_chem=True, use_chg=True, use_rdf=True, use_adf=True, use_ddf=True, use_nn=True)

    Bases: matminer.featurizers.base.BaseFeaturizer

    Classical Force-Field Inspired Descriptors (CFID) from Jarvis-ML.

    -

    Chemo-structural descriptors from five different sub-methods,cincluding +

    Chemo-structural descriptors from five different sub-methods, including pairwise radial, nearest neighbor, bond-angle, dihedral-angle and core-charge distributions. With all descriptors enabled, there are 1,557 features per structure.

    @@ -854,7 +854,7 @@

    Submodules
    featurize(s)
    -

    Get chemo-structural CFID decriptors

    +

    Get chemo-structural CFID descriptors

    Args:

    s: Structure object

    @@ -896,11 +896,11 @@

    Submodules
    -precheck(s: pymatgen.core.structure.Structure) → bool
    +precheck(s: pymatgen.core.structure.Structure) → bool

    Precheck a single entry. DensityFeatures does not work for disordered structures. To precheck an entire dataframe (qnd automatically gather the fraction of structures that will pass the precheck), please use @@ -1969,7 +1969,7 @@

    Submodules
    -precheck(s) → bool
    +precheck(s) → bool

    Check the structure to ensure the ReDF can be run. Args:

    @@ -1988,7 +1988,7 @@

    Submodulesclass matminer.featurizers.structure.rdf.PartialRadialDistributionFunction(cutoff=20.0, bin_size=0.1, include_elems=(), exclude_elems=())

    Bases: matminer.featurizers.base.BaseFeaturizer

    Compute the partial radial distribution function (PRDF) of an xtal structure

    -

    The PRDF of a crystal structure is the radial distibution function broken +

    The PRDF of a crystal structure is the radial distribution function broken down for each pair of atom types. The PRDF was proposed as a structural descriptor by [Schutt et al.] (https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.205118)

    @@ -1996,7 +1996,7 @@

    Submodules
    Returns:

    (bool): True if passing precheck, false if failing

    @@ -2206,7 +2206,7 @@

    Submodules
    Returns:

    (bool): True if passing precheck, false if failing

    @@ -2580,7 +2580,7 @@

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    • @@ -64,7 +64,7 @@

    Submodules
    class matminer.featurizers.utils.grdf.AbstractPairwise
    -

    Bases: object

    +

    Bases: object

    Abstract class for pairwise functions used in Generalized Radial Distribution Function

    @@ -259,7 +259,7 @@

    Submodules
    class matminer.featurizers.utils.stats.PropertyStats
    -

    Bases: object

    +

    Bases: object

    This class contains statistical operations that are commonly employed when computing features.

    The primary way for interacting with this class is to call the @@ -322,7 +322,7 @@

    Submodules modules | -
  • matminer 0.7.4 documentation »
    • +
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    • diff --git a/docs/matminer.featurizers.utils.tests.html b/docs/matminer.featurizers.utils.tests.html index 6129bf196..15bb5f2a2 100644 --- a/docs/matminer.featurizers.utils.tests.html +++ b/docs/matminer.featurizers.utils.tests.html @@ -5,7 +5,7 @@ - matminer.featurizers.utils.tests package — matminer 0.7.4 documentation + matminer.featurizers.utils.tests package — matminer 0.7.5 documentation @@ -28,7 +28,7 @@

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    • @@ -98,7 +98,7 @@

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    • @@ -105,7 +105,7 @@

    Submodules
    class matminer.utils.data.AbstractData
    -

    Bases: object

    +

    Bases: object

    Abstract class for retrieving elemental properties

    All classes must implement the get_elemental_property operation. These operations should return scalar values (ideally floats) and nan if a property does not exist

    @@ -128,7 +128,7 @@

    Submodules
    Args:

    elem - (Element) element to be assessed -property_name - (str) property to be retreived

    +property_name - (str) property to be retrieved

    Returns:

    float, property of that element

    @@ -203,7 +203,7 @@

    Submodules
    Args:

    elem - (Element) element to be assessed -property_name - (str) property to be retreived

    +property_name - (str) property to be retrieved

    Returns:

    float, property of that element

    @@ -227,7 +227,7 @@

    Submodules
    class matminer.utils.data.IUCrBondValenceData(interpolate_soft=True)
    -

    Bases: object

    +

    Bases: object

    Get empirical bond valence parameters.

    Data come from International Union of Crystallography 2016 tables. (https://www.iucr.org/resources/data/datasets/bond-valence-parameters) @@ -327,7 +327,7 @@

    Submodules
    Args:

    elem - (Element) element to be assessed -property_name - (str) property to be retreived

    +property_name - (str) property to be retrieved

    Returns:

    float, property of that element

    @@ -358,7 +358,7 @@

    Submodules
    Args:

    elem - (Element) element to be assessed -property_name - (str) property to be retreived

    +property_name - (str) property to be retrieved

    Returns:

    float, property of that element

    @@ -403,7 +403,7 @@

    Submodules
    Args:

    elem - (Element) element to be assessed -property_name - (str) property to be retreived

    +property_name - (str) property to be retrieved

    Returns:

    float, property of that element

    @@ -415,7 +415,7 @@

    Submodules
    class matminer.utils.data.MixingEnthalpy
    -

    Bases: object

    +

    Bases: object

    Values of \Delta H^{max}_{AB} for different pairs of elements.

    Based on the Miedema model. Tabulated by:

    A. Takeuchi, A. Inoue, Classification of Bulk Metallic Glasses by Atomic @@ -488,7 +488,7 @@

    Submodules
    class matminer.utils.data.OxidationStatesMixin
    -

    Bases: object

    +

    Bases: object

    Abstract class interface for retrieving the oxidation states of each element

    @@ -541,7 +541,7 @@

    Submodules
    Args:

    elem - (Element) element to be assessed -property_name - (str) property to be retreived

    +property_name - (str) property to be retrieved

    Returns:

    float, property of that element

    @@ -808,7 +808,7 @@

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    • diff --git a/docs/objects.inv b/docs/objects.inv index f4557c24788184e5891887f8346dff1e488db2a6..ca2b4a303f11995021da3a1830aed8aa6431c48b 100644 GIT binary patch delta 8545 zcmV-nA)emmLa9TLKmj$8K|Fs;bKE$Rfbab)6ft{kMz?2YcVlj{B)c`yYAY=F%Tx{MUXYl=<8pEF z6*3h(^>-Iv%AkUg$Y-HzI8P4z{v(h_mBPL9e?ZSNa=<*yOoZ|@GZEA{D{K%^k|=xp zg9ggG6=r`*%GWMIER%mFmV=2GH0JWHL}bnxJCactM^ci#kMa+o6X_XH=4_xrRUQT$ zfal~iD@|+G3W_JKZJ~VH+QhCAuKxNWzkj3J#$FCbe1~o`4k^)SiE<)RC?>5hvBR(Dap&~N6B&;>l?W7w(LaBA0|AV*vYw}r{3~d3$d4e1 z?>stFk;{DJZ!BEbkf>hR%p+Jf=|&QZoQ6~7 zKi!>j3Ww;8&Hy2}Y|=>Qqgfzibu=^5=z;~97?e~br&zU} zyhifOpj&_Yj76-l8ECswpm$$>HaX}ql)Xgg-1yZJ+2y#%;{NrrTqz(+tBF%^KM$f!zsCn{~O#-M)NQk6k1xTPw+x)NKFVU3E- zPX$X%?OwOKz*R(9k+>K60;FE(i}y|mlRc-5wAFt=aHPR2K!$lwB;QHHJXS3RsO0G| z0_F*i&6V(9Wu(YP9<$a_Rk-- zfDeBsxVGYVX1?%L&`pWq(MNM-o1p)?4O%n1hNnY4?S@E9i_t7uvHs7`@*g@p;aM(Z zOK&3$O!J0_8W<)N@idU!fb}{-eol6$h#>1Rp7BIvs~%Xl)A0e_6m_$)j_9YHMF2xD zg;?)*_1A5meIU4Mf6-iamFZhiF-HL7Wm;Bk>?XzrOrOg>CqS&ofU8Qp15Nq!RSPvhKN=K(7z-cGht 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\ No newline at end of file diff --git a/docs_rst/dataset_summary.rst b/docs_rst/dataset_summary.rst index 3ed530a9d..ad34c84bc 100644 --- a/docs_rst/dataset_summary.rst +++ b/docs_rst/dataset_summary.rst @@ -1,7 +1,7 @@ ================= Table of Datasets ================= -Find a table of all 42 datasets available in matminer here. +Find a table of all 43 datasets available in matminer here. .. list-table:: :align: left @@ -134,6 +134,9 @@ Find a table of all 42 datasets available in matminer here. * - :code:`steel_strength` - 312 steels with experimental yield strength and ultimate tensile strength, extracted and cleaned (including de-duplicating) from Citrine. - 312 + * - :code:`superconductivity2018` + - Dataset of ~16,000 experimental superconductivity records (critical temperatures) from Stanev et al., originally from the Japanese National Institute for Materials Science + - 16414 * - :code:`wolverton_oxides` - 4,914 perovskite oxides containing composition data, lattice constants, and formation + vacancy formation energies - 4914 @@ -2282,6 +2285,45 @@ https://citrination.com/datasets/153092/ +--------------------- +superconductivity2018 +--------------------- +Dataset of ~16,000 experimental superconductivity records (critical temperatures) from Stanev et al., originally from the Japanese National Institute for Materials Science. Does not include structural data. Includes ~300 measurements from materials found without superconductivity (Tc=0). No modifications were made to the core dataset, aside from basic file type change to json for (un)packaging with matminer. Reproduced under the Creative Commons 4.0 license, which can be found here: http://creativecommons.org/licenses/by/4.0/. + +**Number of entries:** 16414 + +.. list-table:: + :align: left + :widths: 20 80 + :header-rows: 1 + + * - Column + - Description + * - :code:`composition` + - Chemical formula. + * - :code:`Tc` + - Experimental superconducting temperature, in K. + + + +**Reference** + +https://doi.org/10.1038/s41524-018-0085-8 + + + +**Bibtex Formatted Citations** + +.. code-block:: text + + + @article{Stanev2018, doi = {10.1038/s41524-018-0085-8}, url = {https://doi.org/10.1038/s41524-018-0085-8}, year = {2018}, month = jun, publisher = {Springer Science and Business Media {LLC}}, volume = {4}, number = {1}, author = {Valentin Stanev and Corey Oses and A. Gilad Kusne and Efrain Rodriguez and Johnpierre Paglione and Stefano Curtarolo and Ichiro Takeuchi}, title = {Machine learning modeling of superconducting critical temperature}, journal = {npj Computational Materials} } + + @misc{NIMSSuperCon, howpublished={http://supercon.nims.go.jp/index_en.html}, title={SuperCon}, author={National Institute of Materials Science, Materials Information Station}} + + + + ---------------- wolverton_oxides ---------------- diff --git a/docs_rst/featurizer_summary.rst b/docs_rst/featurizer_summary.rst index 606d060e1..4754c0d96 100644 --- a/docs_rst/featurizer_summary.rst +++ b/docs_rst/featurizer_summary.rst @@ -477,7 +477,7 @@ _________ :code:`matminer.featurizers.structure.composite` - Structure featurizers producing more than one kind of structue feature data. + Structure featurizers producing more than one kind of structure feature data. .. list-table:: :align: left diff --git a/matminer/__init__.py b/matminer/__init__.py index ed9d4d87b..ab55bb1af 100644 --- a/matminer/__init__.py +++ b/matminer/__init__.py @@ -1 +1 @@ -__version__ = "0.7.4" +__version__ = "0.7.5" diff --git a/setup.py b/setup.py index e0ea480d1..40d4d1a1e 100644 --- a/setup.py +++ b/setup.py @@ -28,7 +28,7 @@ if __name__ == "__main__": setup( name='matminer', - version='0.7.4', + version='0.7.5', description='matminer is a library that contains tools for data ' 'mining in Materials Science', long_description=open(os.path.join(module_dir, 'README.md')).read(),