diff --git a/.ci_support/environment-docs.yml b/.ci_support/environment-docs.yml index a76024680..30670cf76 100644 --- a/.ci_support/environment-docs.yml +++ b/.ci_support/environment-docs.yml @@ -22,7 +22,7 @@ dependencies: - pylammpsmpi =0.2.26 - pyscal3 =3.2.7 - scikit-learn =1.6.0 -- scipy =1.14.1 +- scipy =1.15.0 - seekpath =2.1.0 - spglib =2.5.0 - structuretoolkit =0.0.29 diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index 8448ba2e7..189b7183b 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -3,7 +3,7 @@ channels: dependencies: - aimsgb =1.0.2 - ase =3.22.1 -- atomistics =0.1.27 +- atomistics =0.1.33 - defusedxml =0.7.0 - h5py =3.9.0 - matplotlib-base =3.5.3 @@ -20,7 +20,7 @@ dependencies: - monty =2024.3.31 - pyxtal =0.6.1 - scikit-learn =1.2.1 -- scipy =1.11.1 +- scipy =1.15.0 - seekpath =1.9.5 - spglib =2.0.2 -- structuretoolkit =0.0.27 +- structuretoolkit =0.0.29 diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml index 2a98e22c8..fd77e7063 100644 --- a/.ci_support/environment.yml +++ b/.ci_support/environment.yml @@ -20,7 +20,7 @@ dependencies: - pylammpsmpi =0.2.26 - pyscal3 =3.2.7 - scikit-learn =1.6.0 -- scipy =1.14.1 +- scipy =1.15.0 - seekpath =2.1.0 - spglib =2.5.0 - structuretoolkit =0.0.29 diff --git a/binder/environment.yml b/binder/environment.yml index ba99d550c..811ac6afd 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -18,7 +18,7 @@ dependencies: - pylammpsmpi =0.2.26 - pyscal3 =3.2.7 - scikit-learn =1.6.0 -- scipy =1.14.1 +- scipy =1.15.0 - seekpath =2.1.0 - spglib =2.5.0 - structuretoolkit =0.0.29 diff --git a/pyproject.toml b/pyproject.toml index c79c01168..deb3b51ff 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -39,7 +39,7 @@ dependencies = [ "pyiron_snippets==0.1.4", "pylammpsmpi==0.2.26", "pyscal3==3.2.7", - "scipy==1.14.1", + "scipy==1.15.0", "scikit-learn==1.6.0", "seekpath==2.1.0", "spglib==2.5.0", diff --git a/tests/sphinx/test_base.py b/tests/sphinx/test_base.py index 47ebc80e5..cf0839489 100644 --- a/tests/sphinx/test_base.py +++ b/tests/sphinx/test_base.py @@ -157,7 +157,7 @@ def test_write_input(self): "\t}\n", "}\n", "structure {\n", - "\tcell = [[4.913287924027003, 0.0, 0.0], [0.0, 4.913287924027003, 0.0], [0.0, 0.0, 4.913287924027003]];\n", + "\tcell = [[4.913287927360235, 0.0, 0.0], [0.0, 4.913287927360235, 0.0], [0.0, 0.0, 4.913287927360235]];\n", "\tspecies {\n", '\t\telement = "Fe";\n', "\t\tatom {\n", @@ -167,7 +167,7 @@ def test_write_input(self): "\t\t}\n", "\t\tatom {\n", '\t\t\tlabel = "spin_0.5";\n', - "\t\t\tcoords = [2.4566439620135014, 2.4566439620135014, 2.4566439620135014];\n", + "\t\t\tcoords = [2.4566439636801176, 2.4566439636801176, 2.4566439636801176];\n", "\t\t}\n", "\t}\n", "\tsymmetry {\n", @@ -177,7 +177,7 @@ def test_write_input(self): "\t}\n", "}\n", "basis {\n", - "\teCut = 24.989539079445393;\n", + "\teCut = 24.98953907945182;\n", "\tkPoint {\n", "\t\tcoords = [0.5, 0.5, 0.5];\n", "\t\tweight = 1;\n", @@ -211,7 +211,7 @@ def test_write_input(self): "\tscfDiag {\n", "\t\trhoMixing = 1.0;\n", "\t\tspinMixing = 1.0;\n", - "\t\tdEnergy = 3.674932217565499e-06;\n", + "\t\tdEnergy = 3.6749322175664444e-06;\n", "\t\tmaxSteps = 100;\n", "\t\tpreconditioner {\n", "\t\t\ttype = KERKER;\n", @@ -354,7 +354,7 @@ def test_get_scf_group(self): ref_scf = { "rhoMixing": "1.0", "spinMixing": "1.0", - "dEnergy": 3.674932217565499e-06, + "dEnergy": 3.6749322175664444e-06, "preconditioner": { "type": "KERKER", "scaling": 1.0, @@ -369,7 +369,7 @@ def test_get_scf_group(self): "rhoMixing": "1.0", "spinMixing": "1.0", "nPulaySteps": "0", - "dEnergy": 3.674932217565499e-06, + "dEnergy": 3.6749322175664444e-06, "maxSteps": "100", "preconditioner": {"type": 0}, "blockCCG": {"maxStepsCCG": 0, "blockSize": 0, "nSloppy": 0}, @@ -590,7 +590,7 @@ def test_write_structure(self): "\t}\n", "\tatom {\n", '\t\tlabel = "spin_0.5";\n', - "\t\tcoords = [2.4566439620135014, 2.4566439620135014, 2.4566439620135014];\n", + "\t\tcoords = [2.4566439636801176, 2.4566439636801176, 2.4566439636801176];\n", "\t}\n", "}\n", "symmetry {\n",