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Merge pull request #104 from munrojm/update_api_notebook
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Update pymatgen req and api notebook
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jmmshn authored Oct 3, 2022
2 parents 3247aa2 + 433f4e5 commit 30698aa
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7 changes: 2 additions & 5 deletions notebooks/download_from_api.ipynb
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Expand Up @@ -39,7 +39,6 @@
"Then you should install the following two packages:\n",
"\n",
"```\n",
"pip install -U mp-api\n",
"pip install -U mp-pyrho\n",
"```\n",
"\n",
Expand All @@ -53,7 +52,7 @@
"metadata": {},
"outputs": [],
"source": [
"from mp_api.client import MPRester\n",
"from pymatgen.ext.matproj import MPRester\n",
"with MPRester(API_KEY) as mpr:\n",
" chgcar = mpr.get_charge_density_from_material_id(\"mp-149\")\n",
"type(chgcar)"
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"metadata": {},
"outputs": [],
"source": [
"from mp_api.client import MPRester\n",
"from emmet.core.summary import HasProps\n",
"\n",
"from pymatgen.ext.matproj import MPRester\n",
"with MPRester(API_KEY) as mpr:\n",
" hexagonal_materials = mpr.summary.search(crystal_system=\"Hexagonal\", \n",
" is_stable=True,\n",
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4 changes: 2 additions & 2 deletions pyproject.toml
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Expand Up @@ -16,7 +16,7 @@ classifiers = [
]
authors = [{name = "Jimmy-Xuan Shen", email = "[email protected]"}]
dependencies = [
'pymatgen>=2022.3.22',
'pymatgen>=2022.9.21',
]

description = "Tools for re-griding periodic volumetric quantum chemistry data for machine-learning purposes."
Expand Down Expand Up @@ -46,7 +46,7 @@ tests = [
"hypothesis==6.40.1",
]
strict = [
"pymatgen==2022.7.19",
"pymatgen==2022.9.21",
]

[project.urls]
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