From 6e4da02cab40716da4e109445a7ac052e6a7eaab Mon Sep 17 00:00:00 2001 From: Jason Munro Date: Wed, 11 May 2022 16:50:34 -0700 Subject: [PATCH] Update molecules doc import (#598) * Update materials doc import * Bump emmet core * Update emmet core in setup * Linting * Re-order reqs * Reorder * Bump emmet * Fix emmet core version in setup * xfail temp --- requirements.txt | 2 +- setup.py | 2 +- src/mp_api/routes/molecules.py | 2 +- tests/test_mprester.py | 1 + 4 files changed, 4 insertions(+), 3 deletions(-) diff --git a/requirements.txt b/requirements.txt index 1fe3422b..7d17202f 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,9 +1,9 @@ +emmet-core==0.26.2 pydantic>=1.8.2 pymatgen>=2022.3.7 typing-extensions==4.1.1 maggma==0.46.0 requests==2.27.1 monty==2022.3.12 -emmet-core==0.24.1 mpcontribs-client>=4.2.9 diff --git a/setup.py b/setup.py index bacf206d..3d3766b0 100644 --- a/setup.py +++ b/setup.py @@ -28,7 +28,7 @@ "typing-extensions>=3.7.4.1", "requests>=2.23.0", "monty>=2021.3.12", - "emmet-core>=0.24.1", + "emmet-core>=0.26.2", "maggma>=0.46.0", "mpcontribs-client", ], diff --git a/src/mp_api/routes/molecules.py b/src/mp_api/routes/molecules.py index 5ef77b1a..a2ebd18b 100644 --- a/src/mp_api/routes/molecules.py +++ b/src/mp_api/routes/molecules.py @@ -4,7 +4,7 @@ from pymatgen.core.periodic_table import Element from mp_api.core.client import BaseRester -from emmet.core.molecules import MoleculesDoc +from emmet.core.molecules_old import MoleculesDoc class MoleculesRester(BaseRester[MoleculesDoc]): diff --git a/tests/test_mprester.py b/tests/test_mprester.py index 9f8537e5..5f250938 100644 --- a/tests/test_mprester.py +++ b/tests/test_mprester.py @@ -207,6 +207,7 @@ def test_get_phonon_data_by_material_id(self, mpr): dos = mpr.get_phonon_dos_by_material_id("mp-11659") assert isinstance(dos, PhononDos) + @pytest.mark.xfail(reason="SSL issue") def test_get_charge_density_data(self, mpr): chgcar = mpr.get_charge_density_from_material_id("mp-149") assert isinstance(chgcar, Chgcar)