From c4623c86608376324388b1f4aeed569a3a804798 Mon Sep 17 00:00:00 2001 From: Jason Munro Date: Tue, 27 Sep 2022 15:38:16 -0700 Subject: [PATCH 1/2] Update pymatgen req and api notebook --- notebooks/download_from_api.ipynb | 5 ++--- pyproject.toml | 2 +- 2 files changed, 3 insertions(+), 4 deletions(-) diff --git a/notebooks/download_from_api.ipynb b/notebooks/download_from_api.ipynb index bd9e851..df6b116 100644 --- a/notebooks/download_from_api.ipynb +++ b/notebooks/download_from_api.ipynb @@ -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", @@ -53,7 +52,7 @@ "metadata": {}, "outputs": [], "source": [ - "from mp_api 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)" @@ -137,7 +136,7 @@ "metadata": {}, "outputs": [], "source": [ - "from mp_api import MPRester\n", + "from pymatgen.ext.matproj import MPRester\n", "with MPRester(API_KEY) as mpr:\n", " hexagonal_materials = mpr.summary.search(crystal_system=\"Hexagonal\", is_stable=True, fields=[\"material_id\"])" ] diff --git a/pyproject.toml b/pyproject.toml index 6f70658..87238dd 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -16,7 +16,7 @@ classifiers = [ ] authors = [{name = "Jimmy-Xuan Shen", email = "jmmshn@gmail.com"}] dependencies = [ - 'pymatgen>=2022.3.22', + 'pymatgen>=2022.9.21', ] description = "Tools for re-griding periodic volumetric quantum chemistry data for machine-learning purposes." From b82439402836cdc78c579b393c11a8a65d665d96 Mon Sep 17 00:00:00 2001 From: Jason Munro Date: Tue, 27 Sep 2022 19:17:22 -0700 Subject: [PATCH 2/2] Update reqs --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 87238dd..893af5c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -46,7 +46,7 @@ tests = [ "hypothesis==6.40.1", ] strict = [ - "pymatgen==2022.7.19", + "pymatgen==2022.9.21", ] [project.urls]