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see if releasing pymatgen pin breaks ci for electronic structure / dos bandgaps, add approx to tests
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6 files changed

+12
-12
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6 files changed

+12
-12
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emmet-core/requirements/deployment.txt

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@@ -74,7 +74,7 @@ pydantic-core==2.27.2
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# via pydantic
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pydantic-settings==2.8.1
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# via emmet-core (emmet/emmet-core/setup.py)
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pymatgen==2025.1.9
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pymatgen==2025.3.10
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# via emmet-core (emmet/emmet-core/setup.py)
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pyparsing==3.2.2
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# via matplotlib

emmet-core/requirements/ubuntu-latest_py3.10.txt

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@@ -69,7 +69,7 @@ pydantic-core==2.27.2
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# via pydantic
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pydantic-settings==2.8.1
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# via emmet-core (setup.py)
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pymatgen==2025.1.9
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pymatgen==2025.3.10
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# via emmet-core (setup.py)
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pyparsing==3.2.2
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# via matplotlib

emmet-core/requirements/ubuntu-latest_py3.10_extras.txt

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@@ -462,7 +462,7 @@ pyflakes==3.2.0
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# via flake8
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pygments==2.19.1
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# via mkdocs-material
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pymatgen==2025.1.9
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pymatgen==2025.3.10
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# via
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# chgnet
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# emmet-core

emmet-core/requirements/ubuntu-latest_py3.11.txt

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@@ -69,7 +69,7 @@ pydantic-core==2.27.2
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# via pydantic
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pydantic-settings==2.8.1
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# via emmet-core (setup.py)
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pymatgen==2025.1.9
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pymatgen==2025.3.10
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# via emmet-core (setup.py)
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pyparsing==3.2.2
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# via matplotlib

emmet-core/requirements/ubuntu-latest_py3.11_extras.txt

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@@ -458,7 +458,7 @@ pyflakes==3.2.0
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# via flake8
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pygments==2.19.1
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# via mkdocs-material
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pymatgen==2025.1.9
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pymatgen==2025.3.10
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# via
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# chgnet
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# emmet-core

emmet-core/tests/test_electronic_structure.py

Lines changed: 7 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -85,15 +85,15 @@ def test_from_bsdos_2(bandstructure_fs, dos_fs):
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)
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assert str(es_doc.material_id) == "mp-25375"
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assert es_doc.band_gap == 0.0
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assert es_doc.cbm == 2.7102
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assert es_doc.vbm == 2.9396
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assert es_doc.efermi == 2.75448867
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assert es_doc.band_gap == pytest.approx(0.0)
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assert es_doc.cbm == pytest.approx(2.75448867)
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assert es_doc.vbm == pytest.approx(2.75448867)
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assert es_doc.efermi == pytest.approx(2.75448867)
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assert es_doc.is_gap_direct is False
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assert es_doc.is_metal is True
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assert str(es_doc.magnetic_ordering) == "Ordering.NM"
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assert str(es_doc.bandstructure.setyawan_curtarolo.task_id) == "mp-1612487"
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assert es_doc.bandstructure.setyawan_curtarolo.band_gap == 1.9916
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assert es_doc.bandstructure.setyawan_curtarolo.efermi == 2.49084067
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assert es_doc.bandstructure.setyawan_curtarolo.nbands == 64.0
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assert es_doc.bandstructure.setyawan_curtarolo.band_gap == pytest.approx(1.9916)
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assert es_doc.bandstructure.setyawan_curtarolo.efermi == pytest.approx(2.49084067)
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assert es_doc.bandstructure.setyawan_curtarolo.nbands == pytest.approx(64.0)

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