From c82b615027745b9466fc4c6300190817868ace48 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Sat, 27 Jan 2024 10:20:45 +0100 Subject: [PATCH 1/3] Update pyproject.toml --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index fbb53c392..69f594f77 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -38,7 +38,7 @@ Repository = "https://github.com/pyiron/structuretoolkit" [project.optional-dependencies] grainboundary = [ "aimsgb==1.1.0", - "pymatgen==2023.12.18", + "pymatgen==2024.1.27", ] pyscal = ["pyscal2==2.10.18"] nglview = ["nglview==3.1.1"] @@ -48,7 +48,7 @@ clusters = ["scikit-learn==1.4.0"] symmetry = ["spglib==2.2.0"] surface = [ "spglib==2.2.0", - "pymatgen==2023.12.18", + "pymatgen==2024.1.27", ] phonopy = [ "phonopy==2.21.0", From 274e8fedc5a5c5d50abfaf9e5fef775bc8bf2d90 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Sat, 27 Jan 2024 10:21:24 +0100 Subject: [PATCH 2/3] Update environment.yml --- .ci_support/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml index 48e0ee22c..b390e02f2 100644 --- a/.ci_support/environment.yml +++ b/.ci_support/environment.yml @@ -10,7 +10,7 @@ dependencies: - numpy =1.26.3 - phonopy =2.21.0 - plotly =5.18.0 -- pymatgen =2023.12.18 +- pymatgen =2024.1.27 - pyscal =2.10.18 - pyxtal =0.6.1 - scikit-learn =1.4.0 From 2f7127ccba66315e69c846a547b1742ce5dd80cc Mon Sep 17 00:00:00 2001 From: pyiron-runner Date: Sat, 27 Jan 2024 09:25:38 +0000 Subject: [PATCH 3/3] Format black --- structuretoolkit/analyse/strain.py | 1 - structuretoolkit/analyse/symmetry.py | 1 - 2 files changed, 2 deletions(-) diff --git a/structuretoolkit/analyse/strain.py b/structuretoolkit/analyse/strain.py index 3632c9dda..f9ebb6aaa 100644 --- a/structuretoolkit/analyse/strain.py +++ b/structuretoolkit/analyse/strain.py @@ -6,7 +6,6 @@ class Strain: - """ Calculate local strain of each atom following the Lagrangian strain tensor: diff --git a/structuretoolkit/analyse/symmetry.py b/structuretoolkit/analyse/symmetry.py index bebeeae37..2da660fee 100644 --- a/structuretoolkit/analyse/symmetry.py +++ b/structuretoolkit/analyse/symmetry.py @@ -24,7 +24,6 @@ class Symmetry(dict): - """ Return a class for operations related to box symmetries. Main attributes: