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Provide functions for reference data #312

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merged 23 commits into from
Jul 30, 2024
Merged

Provide functions for reference data #312

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a0d5c55
Provide functions for reference data
jan-janssen Jul 29, 2024
dc43179
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 29, 2024
86a1645
Add a first set of unit tests
jan-janssen Jul 29, 2024
e141423
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 29, 2024
035d69d
update dependencies
jan-janssen Jul 29, 2024
fe58857
Merge remote-tracking branch 'refs/remotes/origin/reference_data' int…
jan-janssen Jul 29, 2024
9f01b57
fix import
jan-janssen Jul 29, 2024
6de6fed
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 29, 2024
be84a5d
Add lxml
jan-janssen Jul 29, 2024
a013161
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 29, 2024
8b339c6
Add docstrings and type hints with co-pilot
jan-janssen Jul 30, 2024
7cfd7c9
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 30, 2024
d4d94a7
add coderabbit recommendations
jan-janssen Jul 30, 2024
9830680
Merge branch 'reference_data' of github.com:pyiron/atomistics into re…
jan-janssen Jul 30, 2024
d221132
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 30, 2024
e820d3f
Merge pull request #315 from pyiron/main
jan-janssen Jul 30, 2024
fa0929b
Following Sam's suggestion - renamed get_experimental_elastic_propert…
jan-janssen Jul 30, 2024
dcb287a
Support both:
jan-janssen Jul 30, 2024
fe3c0d7
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 30, 2024
031632d
Fix wikipedia docstring
jan-janssen Jul 30, 2024
92cf77a
Merge remote-tracking branch 'refs/remotes/origin/reference_data' int…
jan-janssen Jul 30, 2024
d9d4a83
Update environment-old.yml
jan-janssen Jul 30, 2024
c744330
Update environment-old.yml
jan-janssen Jul 30, 2024
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Support both: 
from atomistics.referencedata import get_elastic_properties_from_wikipedia

as well as

from atomistics.referencedata.wikipedia import get_elastic_properties
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@jan-janssen
jan-janssen committed Jul 30, 2024
commit dcb287a729e73f397814d97843c321be70661936
10 changes: 6 additions & 4 deletions atomistics/referencedata/__init__.py
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@@ -1,9 +1,11 @@
from atomistics.referencedata.wiki import get_elastic_properties_from_wikipedia
from atomistics.referencedata.wikipedia import get_elastic_properties as get_elastic_properties_from_wikipedia

try:
from atomistics.referencedata.mendeleevdb import (
get_chemical_information_from_mendeleev,
get_chemical_information_from_wolframalpha,
from atomistics.referencedata.mendeleev import (
get_chemical_information as get_chemical_information_from_mendeleev
)
from atomistics.referencedata.wolframalpha import (
get_chemical_information as get_chemical_information_from_wolframalpha
)
except ImportError:
__all__ = []
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2 changes: 1 addition & 1 deletion atomistics/referencedata/mendeleevdb.py → atomistics/referencedata/mendeleev.py
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@@ -1,7 +1,7 @@
from mendeleev.fetch import fetch_table


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

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2 changes: 1 addition & 1 deletion atomistics/referencedata/wiki.py → atomistics/referencedata/wikipedia.py
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@@ -1,7 +1,7 @@
import pandas


def get_elastic_properties_from_wikipedia(chemical_symbol: str) -> dict:
def get_elastic_properties(chemical_symbol: str) -> dict:
"""
Looks up elastic properties for a given chemical symbol from the Wikipedia: https://en.wikipedia.org/wiki/Elastic_properties_of_the_elements_(data_page) sourced from webelements.com.

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2 changes: 1 addition & 1 deletion atomistics/referencedata/wolfram.py → atomistics/referencedata/wolframalpha.py
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Expand Up @@ -381,7 +381,7 @@ def _wolframalpha_download() -> None:
result.to_csv(os.path.join(data_path, "wolfram.csv"))


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