Merge pull request #307 from pyiron/dependabot/pip/pylammpsmpi-0.2.22

Bump pylammpsmpi from 0.2.21 to 0.2.22
pyiron · Jul 24, 2024 · 9a2ac75 · 9a2ac75
2 parents d62dfc8 + bec3455
commit 9a2ac75
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Showing 7 changed files with 50 additions and 50 deletions.
diff --git a/.ci_support/environment-docs.yml b/.ci_support/environment-docs.yml
@@ -16,6 +16,6 @@ dependencies:
 - seekpath =2.1.0
 - lammps =2023.11.21
 - pandas =2.2.2
-- pylammpsmpi =0.2.21
+- pylammpsmpi =0.2.22
 - jinja2 =3.1.4
 - jupyter-book =1.0.0
diff --git a/.ci_support/environment-lammps.yml b/.ci_support/environment-lammps.yml
@@ -3,7 +3,7 @@ channels:
 dependencies:
 - lammps =2024.02.07
 - pandas =2.2.2
-- pylammpsmpi =0.2.21
+- pylammpsmpi =0.2.22
 - jinja2 =3.1.4
 - iprpy-data =2023.07.25
 - dynaphopy =1.17.16
diff --git a/.ci_support/environment-notebooks.yml b/.ci_support/environment-notebooks.yml
@@ -6,6 +6,6 @@ dependencies:
 - gpaw =24.6.0
 - lammps =2024.02.07
 - pandas =2.2.2
-- pylammpsmpi =0.2.21
+- pylammpsmpi =0.2.22
 - jinja2 =3.1.4
 - dynaphopy =1.17.16
diff --git a/binder/environment.yml b/binder/environment.yml
@@ -11,7 +11,7 @@ dependencies:
 - gpaw =24.6.0
 - lammps =2024.02.07
 - pandas =2.2.2
-- pylammpsmpi =0.2.21
+- pylammpsmpi =0.2.22
 - jinja2 =3.1.4
 - dynaphopy =1.17.16
 - tqdm =4.66.4
diff --git a/pyproject.toml b/pyproject.toml
@@ -46,12 +46,12 @@ gpaw = [
     "gpaw==24.6.0",
 ]
 lammps = [
-    "pylammpsmpi==0.2.21",
+    "pylammpsmpi==0.2.22",
     "jinja2==3.1.4",
     "pandas==2.2.2",
 ]
 lammps_phonons = [
-    "pylammpsmpi==0.2.21",
+    "pylammpsmpi==0.2.22",
     "jinja2==3.1.4",
     "pandas==2.2.2",
     "dynaphopy==1.17.16",

diff --git a/tests/test_elastic_lammps.py b/tests/test_elastic_lammps.py
@@ -50,9 +50,9 @@ def test_calc_elastic(self):
                         [114.10311701, 60.51102935, 60.51102935, 0.0, 0.0, 0.0],
                         [60.51102935, 114.10311701, 60.51102935, 0.0, 0.0, 0.0],
                         [60.51102935, 60.51102935, 114.10311701, 0.0, 0.0, 0.0],
-                        [0.0, 0.0, 0.0, 51.23853765, 0.0, 0.0],
-                        [0.0, 0.0, 0.0, 0.0, 51.23853765, 0.0],
-                        [0.0, 0.0, 0.0, 0.0, 0.0, 51.23853765],
+                        [0.0, 0.0, 0.0, 31.67489592, 0.0, 0.0],
+                        [0.0, 0.0, 0.0, 0.0, 31.67489592, 0.0],
+                        [0.0, 0.0, 0.0, 0.0, 0.0, 31.67489592],
                     ]
                 ),
             ).all()
@@ -84,28 +84,28 @@ def test_calc_elastic(self):
                             (-0.0025, -13.439544638502628),
                             (0.0, -13.439999952735112),
                             (0.0024999999999999996, -13.43954822781134),
-                            (0.005, -13.438204192615181),
+                            (0.005, -13.438204192615178),
                         ],
                         [
-                            (-0.005, -13.436741954502294),
-                            (-0.0025, -13.439195465714551),
+                            (-0.005, -13.437971451918395),
+                            (-0.0025, -13.439501038418321),
                             (0.0, -13.439999952735112),
-                            (0.0024999999999999996, -13.439213491269701),
-                            (0.005, -13.436885713447486),
+                            (0.0024999999999999996, -13.439515785430654),
+                            (0.005, -13.438089441277942),
                         ],
                     ]
                 ),
             ).all()
         )
         self.assertTrue(
             np.isclose(
-                workflow._data["A2"], np.array([2.20130388, 1.08985578, 1.91883479])
+                workflow._data["A2"], np.array([2.20130388, 1.08985578, 1.1861949])
             ).all()
         )
         self.assertAlmostEqual(elastic_dict["bulkmodul_voigt"], 78.37505857279467)
-        self.assertAlmostEqual(elastic_dict["shearmodul_voigt"], 41.46154012284969)
-        self.assertAlmostEqual(elastic_dict["youngsmodul_voigt"], 105.73882997912072)
-        self.assertAlmostEqual(elastic_dict["poissonsratio_voigt"], 0.2751435386362729)
+        self.assertAlmostEqual(elastic_dict["shearmodul_voigt"], 29.723355082523486)
+        self.assertAlmostEqual(elastic_dict["youngsmodul_voigt"], 79.16270932956571)
+        self.assertAlmostEqual(elastic_dict["poissonsratio_voigt"], 0.3316583728482119)
         self.assertTrue(
             np.isclose(
                 elastic_dict["elastic_matrix_inverse"],
@@ -114,19 +114,19 @@ def test_calc_elastic(self):
                         [0.01385733, -0.00480214, -0.00480214, 0.0, 0.0, 0.0],
                         [-0.00480214, 0.01385733, -0.00480214, 0.0, 0.0, 0.0],
                         [-0.00480214, -0.00480214, 0.01385733, 0.0, 0.0, 0.0],
-                        [0.0, 0.0, 0.0, 0.01951656, 0.0, 0.0],
-                        [0.0, 0.0, 0.0, 0.0, 0.01951656, 0.0],
-                        [0.0, 0.0, 0.0, 0.0, 0.0, 0.01951656],
+                        [0.0, 0.0, 0.0, 0.03157074, 0.0, 0.0],
+                        [0.0, 0.0, 0.0, 0.0, 0.03157074, 0.0],
+                        [0.0, 0.0, 0.0, 0.0, 0.0, 0.03157074],
                     ]
                 ),
             ).all()
         )
         self.assertAlmostEqual(elastic_dict["bulkmodul_reuss"], 78.37505857279469)
-        self.assertAlmostEqual(elastic_dict["shearmodul_reuss"], 37.54104251720356)
-        self.assertAlmostEqual(elastic_dict["youngsmodul_reuss"], 97.11702764970639)
-        self.assertAlmostEqual(elastic_dict["poissonsratio_reuss"], 0.29347803281170937)
+        self.assertAlmostEqual(elastic_dict["shearmodul_reuss"], 29.524633432574454)
+        self.assertAlmostEqual(elastic_dict["youngsmodul_reuss"], 78.69249533327846)
+        self.assertAlmostEqual(elastic_dict["poissonsratio_reuss"], 0.3326582955380103)
         self.assertAlmostEqual(elastic_dict["bulkmodul_hill"], 78.37505857279467)
-        self.assertAlmostEqual(elastic_dict["shearmodul_hill"], 39.501291320026624)
-        self.assertAlmostEqual(elastic_dict["youngsmodul_hill"], 101.45869947879392)
-        self.assertAlmostEqual(elastic_dict["poissonsratio_hill"], 0.2842453510798992)
-        self.assertAlmostEqual(elastic_dict["AVR"], 4.962492964955925)
+        self.assertAlmostEqual(elastic_dict["shearmodul_hill"], 29.623994257548972)
+        self.assertAlmostEqual(elastic_dict["youngsmodul_hill"], 78.9276905674883)
+        self.assertAlmostEqual(elastic_dict["poissonsratio_hill"], 0.33215814655674686)
+        self.assertAlmostEqual(elastic_dict["AVR"], 0.3354065765429198)
diff --git a/tests/test_elastic_lammps_functional.py b/tests/test_elastic_lammps_functional.py
@@ -56,9 +56,9 @@ def test_calc_elastic_functions(self):
                         [114.10311701, 60.51102935, 60.51102935, 0.0, 0.0, 0.0],
                         [60.51102935, 114.10311701, 60.51102935, 0.0, 0.0, 0.0],
                         [60.51102935, 60.51102935, 114.10311701, 0.0, 0.0, 0.0],
-                        [0.0, 0.0, 0.0, 51.23853765, 0.0, 0.0],
-                        [0.0, 0.0, 0.0, 0.0, 51.23853765, 0.0],
-                        [0.0, 0.0, 0.0, 0.0, 0.0, 51.23853765],
+                        [0.0, 0.0, 0.0, 31.67489592, 0.0, 0.0],
+                        [0.0, 0.0, 0.0, 0.0, 31.67489592, 0.0],
+                        [0.0, 0.0, 0.0, 0.0, 0.0, 31.67489592],
                     ]
                 ),
             ).all()
@@ -90,28 +90,28 @@ def test_calc_elastic_functions(self):
                             (-0.0025, -13.439544638502628),
                             (0.0, -13.439999952735112),
                             (0.0024999999999999996, -13.43954822781134),
-                            (0.005, -13.438204192615181),
+                            (0.005, -13.438204192615178),
                         ],
                         [
-                            (-0.005, -13.436741954502294),
-                            (-0.0025, -13.439195465714551),
+                            (-0.005, -13.437971451918395),
+                            (-0.0025, -13.439501038418321),
                             (0.0, -13.439999952735112),
-                            (0.0024999999999999996, -13.439213491269701),
-                            (0.005, -13.436885713447486),
+                            (0.0024999999999999996, -13.439515785430654),
+                            (0.005, -13.438089441277942),
                         ],
                     ]
                 ),
             ).all()
         )
         self.assertTrue(
             np.isclose(
-                sym_dict["A2"], np.array([2.20130388, 1.08985578, 1.91883479])
+                sym_dict["A2"], np.array([[2.20130388, 1.08985578, 1.1861949]])
             ).all()
         )
         self.assertAlmostEqual(elastic_dict["bulkmodul_voigt"], 78.37505857279467)
-        self.assertAlmostEqual(elastic_dict["shearmodul_voigt"], 41.46154012284969)
-        self.assertAlmostEqual(elastic_dict["youngsmodul_voigt"], 105.73882997912072)
-        self.assertAlmostEqual(elastic_dict["poissonsratio_voigt"], 0.2751435386362729)
+        self.assertAlmostEqual(elastic_dict["shearmodul_voigt"], 29.723355082523486)
+        self.assertAlmostEqual(elastic_dict["youngsmodul_voigt"], 79.16270932956571)
+        self.assertAlmostEqual(elastic_dict["poissonsratio_voigt"], 0.3316583728482119)
         self.assertTrue(
             np.isclose(
                 elastic_dict["elastic_matrix_inverse"],
@@ -120,19 +120,19 @@ def test_calc_elastic_functions(self):
                         [0.01385733, -0.00480214, -0.00480214, 0.0, 0.0, 0.0],
                         [-0.00480214, 0.01385733, -0.00480214, 0.0, 0.0, 0.0],
                         [-0.00480214, -0.00480214, 0.01385733, 0.0, 0.0, 0.0],
-                        [0.0, 0.0, 0.0, 0.01951656, 0.0, 0.0],
-                        [0.0, 0.0, 0.0, 0.0, 0.01951656, 0.0],
-                        [0.0, 0.0, 0.0, 0.0, 0.0, 0.01951656],
+                        [0.0, 0.0, 0.0, 0.03157074, 0.0, 0.0],
+                        [0.0, 0.0, 0.0, 0.0, 0.03157074, 0.0],
+                        [0.0, 0.0, 0.0, 0.0, 0.0, 0.03157074],
                     ]
                 ),
             ).all()
         )
         self.assertAlmostEqual(elastic_dict["bulkmodul_reuss"], 78.37505857279469)
-        self.assertAlmostEqual(elastic_dict["shearmodul_reuss"], 37.54104251720356)
-        self.assertAlmostEqual(elastic_dict["youngsmodul_reuss"], 97.11702764970639)
-        self.assertAlmostEqual(elastic_dict["poissonsratio_reuss"], 0.29347803281170937)
+        self.assertAlmostEqual(elastic_dict["shearmodul_reuss"], 29.524633432574454)
+        self.assertAlmostEqual(elastic_dict["youngsmodul_reuss"], 78.69249533327846)
+        self.assertAlmostEqual(elastic_dict["poissonsratio_reuss"], 0.3326582955380103)
         self.assertAlmostEqual(elastic_dict["bulkmodul_hill"], 78.37505857279467)
-        self.assertAlmostEqual(elastic_dict["shearmodul_hill"], 39.501291320026624)
-        self.assertAlmostEqual(elastic_dict["youngsmodul_hill"], 101.45869947879392)
-        self.assertAlmostEqual(elastic_dict["poissonsratio_hill"], 0.2842453510798992)
-        self.assertAlmostEqual(elastic_dict["AVR"], 4.962492964955925)
+        self.assertAlmostEqual(elastic_dict["shearmodul_hill"], 29.623994257548972)
+        self.assertAlmostEqual(elastic_dict["youngsmodul_hill"], 78.9276905674883)
+        self.assertAlmostEqual(elastic_dict["poissonsratio_hill"], 0.33215814655674686)
+        self.assertAlmostEqual(elastic_dict["AVR"], 0.3354065765429198)