Andrewrgarcia - #37

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andrewrgarcia wants to merge 27 commits into

mat3ra:masterfrom

andrewrgarcia:andrewrgarcia

Commits on Jan 1, 2023

changes README: selected rewote
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1f685bd

Commits on Jan 2, 2023

setup pipenv as a package manager tohelp with the dependency / compatibility issues of mp_api (consider using poetry library later on)
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3e206d5
git mv rewotes
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e576f89
pass notes.txt to readme in mlbands dir; diff-patterns example; create secret.py with API_KEY from Materials Project (registered through github)
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9ba0fdd

Commits on Jan 3, 2023

thermo: make sure it works (single mat get_data does not work, but collective get_data does (why))
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7b58b8c
wget on mp-1103503; figure out a way to export cif / structural info automatically and/or in bulk
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868103a
this is how you get crystal structures (a b c data)
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5d9dff8
cif and json for example
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25de7f6
pymatgen.core.sites.PeriodicSites features
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95772a2
pass all these initial files to new draft folder
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f05190f
start transcribing material so far into modular format for package generation
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fa98388
MPRester takes a while to retrieve ElectronicStructureDoc [single] document; must find a way to speed up retrieval
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b1a44b7
develop bulk band_gap download algorithm; consider parallel processing integration (pathos python package)
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13741b0

Commits on Jan 4, 2023

script for extra functions; current functions make axes on all 3D of equal scale
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2082e8d
transformation of coordinate crystal data to xyz / box arrays
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2c493cb
make material_ID instance variable as direct input to Material constructor
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326c5ef
simplify input calls for Material methods; develop method to load band/structure data
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50343fa

Commits on Jan 5, 2023

integrate a neural network to package and test (LeNet5)
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1b39dd3
add lenet3d --> from fork
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2fe1b74
fix neuralnetwork import error: rename nn to neuralnets dir
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f4099b8
introduce load/save modules for data and option to visualize loaded data with Materials().visual method
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7b19bab
add machinelearning code (3d neural network)
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9b2090a
add option to extend data to other properties (characteristics)
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8a4db2c
add comments / descriptions to code
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d6c2594
add final descriptions (text)
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7a41b14
deploy v1.0 with poetry
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7b85113
deploy patch for v1.0 and update README with a user-friendly Jupyter notebook link (Google Colab)
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ad3a52e