...
 
Commits (3)
# Byte-compiled / optimized / DLL files
__pycache__/
*.py[cod]
*$py.class
# C extensions
*.so
# Distribution / packaging
.Python
build/
develop-eggs/
dist/
downloads/
eggs/
.eggs/
lib/
lib64/
parts/
sdist/
var/
wheels/
pip-wheel-metadata/
share/python-wheels/
*.egg-info/
.installed.cfg
*.egg
MANIFEST
# PyInstaller
# Usually these files are written by a python script from a template
# before PyInstaller builds the exe, so as to inject date/other infos into it.
*.manifest
*.spec
# Installer logs
pip-log.txt
pip-delete-this-directory.txt
# Unit test / coverage reports
htmlcov/
.tox/
.nox/
.coverage
.coverage.*
.cache
nosetests.xml
coverage.xml
*.cover
.hypothesis/
.pytest_cache/
# Translations
*.mo
*.pot
# Django stuff:
*.log
local_settings.py
db.sqlite3
db.sqlite3-journal
# Flask stuff:
instance/
.webassets-cache
# Scrapy stuff:
.scrapy
# Sphinx documentation
docs/_build/
# PyBuilder
target/
# Jupyter Notebook
.ipynb_checkpoints
# IPython
profile_default/
ipython_config.py
# pyenv
.python-version
# pipenv
# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
# However, in case of collaboration, if having platform-specific dependencies or dependencies
# having no cross-platform support, pipenv may install dependencies that don't work, or not
# install all needed dependencies.
#Pipfile.lock
# celery beat schedule file
celerybeat-schedule
# SageMath parsed files
*.sage.py
# Environments
.env
.venv
env/
venv/
ENV/
env.bak/
venv.bak/
# Spyder project settings
.spyderproject
.spyproject
# Rope project settings
.ropeproject
# mkdocs documentation
/site
# mypy
.mypy_cache/
.dmypy.json
dmypy.json
# Pyre type checker
.pyre/
......@@ -1953,109 +1953,9 @@
},
{
"cell_type": "code",
"execution_count": 24,
"execution_count": null,
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"/home/sbailo/anaconda3/envs/sisso/lib/python3.8/site-packages/sklearn/svm/_base.py:946: ConvergenceWarning: Liblinear failed to converge, increase the number of iterations.\n",
" warnings.warn(\"Liblinear failed to converge, increase \"\n",
"/home/sbailo/anaconda3/envs/sisso/lib/python3.8/site-packages/sklearn/svm/_base.py:946: ConvergenceWarning: Liblinear failed to converge, increase the number of iterations.\n",
" warnings.warn(\"Liblinear failed to converge, increase \"\n",
"/home/sbailo/anaconda3/envs/sisso/lib/python3.8/site-packages/sklearn/svm/_base.py:946: ConvergenceWarning: Liblinear failed to converge, increase the number of iterations.\n",
" warnings.warn(\"Liblinear failed to converge, increase \"\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"LiTiO3 could not be charge-balanced...\n",
"Li2TiMnO6 classified as nonperovskite (tau = 5.07; P = 0.19)\n",
"Li2TiAlO6 could not be charge-balanced...\n",
"Li2MnTiO6 classified as nonperovskite (tau = 5.07; P = 0.19)\n",
"LiMnO3 classified as nonperovskite (tau = 5.96; P = 0.06)\n",
"Li2MnAlO6 classified as nonperovskite (tau = 4.82; P = 0.26)\n",
"Li2AlTiO6 could not be charge-balanced...\n",
"Li2AlMnO6 classified as nonperovskite (tau = 4.82; P = 0.26)\n",
"LiAlO3 could not be charge-balanced...\n",
"LiSrTi2O6 could not be charge-balanced...\n",
"LiSrTiMnO6 classified as nonperovskite (tau = 4.83; P = 0.26)\n",
"LiSrTiAlO6 could not be charge-balanced...\n",
"LiSrMnTiO6 classified as nonperovskite (tau = 4.83; P = 0.26)\n",
"LiSrMn2O6 could not be charge-balanced...\n",
"LiSrMnAlO6 classified as nonperovskite (tau = 5.39; P = 0.12)\n",
"LiSrAlTiO6 could not be charge-balanced...\n",
"LiSrAlMnO6 classified as nonperovskite (tau = 5.39; P = 0.12)\n",
"LiSrAl2O6 could not be charge-balanced...\n",
"LiLaTi2O6 classified as nonperovskite (tau = 4.26; P = 0.49)\n",
"LiLaTiMnO6 classified as nonperovskite (tau = 4.23; P = 0.51)\n",
"LiLaTiAlO6 could not be charge-balanced...\n",
"LiLaMnTiO6 classified as nonperovskite (tau = 4.23; P = 0.51)\n",
"LiLaMn2O6 classified as nonperovskite (tau = 4.26; P = 0.50)\n",
"LiLaMnAlO6 classified as nonperovskite (tau = 4.68; P = 0.31)\n",
"LiLaAlTiO6 could not be charge-balanced...\n",
"LiLaAlMnO6 classified as nonperovskite (tau = 4.68; P = 0.31)\n",
"LiLaAl2O6 could not be charge-balanced...\n",
"SrLiTi2O6 could not be charge-balanced...\n",
"SrLiTiMnO6 classified as nonperovskite (tau = 4.83; P = 0.26)\n",
"SrLiTiAlO6 could not be charge-balanced...\n",
"SrLiMnTiO6 classified as nonperovskite (tau = 4.83; P = 0.26)\n",
"SrLiMn2O6 could not be charge-balanced...\n",
"SrLiMnAlO6 classified as nonperovskite (tau = 5.39; P = 0.12)\n",
"SrLiAlTiO6 could not be charge-balanced...\n",
"SrLiAlMnO6 classified as nonperovskite (tau = 5.39; P = 0.12)\n",
"SrLiAl2O6 could not be charge-balanced...\n",
"SrTiO3 classified as perovskite (tau = 3.80; P = 0.70)\n",
"Sr2TiMnO6 classified as perovskite (tau = 3.92; P = 0.66)\n",
"Sr2TiAlO6 could not be charge-balanced...\n",
"Sr2MnTiO6 classified as perovskite (tau = 3.92; P = 0.66)\n",
"SrMnO3 classified as perovskite (tau = 4.08; P = 0.58)\n",
"Sr2MnAlO6 classified as nonperovskite (tau = 4.77; P = 0.28)\n",
"Sr2AlTiO6 could not be charge-balanced...\n",
"Sr2AlMnO6 classified as nonperovskite (tau = 4.77; P = 0.28)\n",
"SrAlO3 could not be charge-balanced...\n",
"SrLaTi2O6 could not be charge-balanced...\n",
"SrLaTiMnO6 classified as perovskite (tau = 2.93; P = 0.92)\n",
"SrLaTiAlO6 classified as perovskite (tau = 3.04; P = 0.91)\n",
"SrLaMnTiO6 classified as perovskite (tau = 2.93; P = 0.92)\n",
"SrLaMn2O6 could not be charge-balanced...\n",
"SrLaMnAlO6 classified as perovskite (tau = 3.18; P = 0.88)\n",
"SrLaAlTiO6 classified as perovskite (tau = 3.04; P = 0.91)\n",
"SrLaAlMnO6 classified as perovskite (tau = 3.18; P = 0.88)\n",
"SrLaAl2O6 could not be charge-balanced...\n",
"LaLiTi2O6 classified as nonperovskite (tau = 4.26; P = 0.49)\n",
"LaLiTiMnO6 classified as nonperovskite (tau = 4.23; P = 0.51)\n",
"LaLiTiAlO6 could not be charge-balanced...\n",
"LaLiMnTiO6 classified as nonperovskite (tau = 4.23; P = 0.51)\n",
"LaLiMn2O6 classified as nonperovskite (tau = 4.26; P = 0.50)\n",
"LaLiMnAlO6 classified as nonperovskite (tau = 4.68; P = 0.31)\n",
"LaLiAlTiO6 could not be charge-balanced...\n",
"LaLiAlMnO6 classified as nonperovskite (tau = 4.68; P = 0.31)\n",
"LaLiAl2O6 could not be charge-balanced...\n",
"LaSrTi2O6 could not be charge-balanced...\n",
"LaSrTiMnO6 classified as perovskite (tau = 2.93; P = 0.92)\n",
"LaSrTiAlO6 classified as perovskite (tau = 3.04; P = 0.91)\n",
"LaSrMnTiO6 classified as perovskite (tau = 2.93; P = 0.92)\n",
"LaSrMn2O6 could not be charge-balanced...\n",
"LaSrMnAlO6 classified as perovskite (tau = 3.18; P = 0.88)\n",
"LaSrAlTiO6 classified as perovskite (tau = 3.04; P = 0.91)\n",
"LaSrAlMnO6 classified as perovskite (tau = 3.18; P = 0.88)\n",
"LaSrAl2O6 could not be charge-balanced...\n",
"LaTiO3 classified as perovskite (tau = 1.69; P = 0.99)\n",
"La2TiMnO6 classified as perovskite (tau = 1.67; P = 0.99)\n",
"La2TiAlO6 classified as perovskite (tau = 1.64; P = 0.99)\n",
"La2MnTiO6 classified as perovskite (tau = 1.67; P = 0.99)\n",
"LaMnO3 classified as perovskite (tau = 1.65; P = 0.99)\n",
"La2MnAlO6 classified as perovskite (tau = 1.65; P = 0.99)\n",
"La2AlTiO6 classified as perovskite (tau = 1.64; P = 0.99)\n",
"La2AlMnO6 classified as perovskite (tau = 1.65; P = 0.99)\n",
"LaAlO3 classified as perovskite (tau = 1.79; P = 0.99)\n"
]
}
],
"outputs": [],
"source": [
"# if single, assign A/B and classify; if double, use given A/B and classify\n",
"\n",
......@@ -2066,7 +1966,7 @@
" 'tau', 'tau_pred']\n",
"\n",
"results = {}\n",
"clf = PredictABX3('').calibrate_tau\n",
"# clf = PredictABX3('').calibrate_tau\n",
"for candidate in candidates:\n",
" tmp_dict = candidates[candidate]\n",
" A1 = tmp_dict['A1']\n",
......@@ -2086,13 +1986,6 @@
" else:\n",
" print('%s could not be charge-balanced...' % candidate)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
......
......@@ -13,5 +13,5 @@ setup(
description=metainfo['title'],
long_description=metainfo['description'],
packages=find_packages(),
install_requires=['numpy', 'math', 'matplotlib', 'pandas', 'seaborn', 'sklearn'],
install_requires=['numpy', 'matplotlib', 'pandas', 'seaborn', 'sklearn'],
)