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Bump pylammpsmpi from 0.2.21 to 0.2.22 #307

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Jul 24, 2024
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Bump pylammpsmpi from 0.2.21 to 0.2.22 #307

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b139e5b
Bump pylammpsmpi from 0.2.21 to 0.2.22
dependabot[bot] Jul 24, 2024
6f06de9
[dependabot skip] Update environment
github-actions[bot] Jul 24, 2024
bec3455
Fix tests
jan-janssen Jul 24, 2024
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2 changes: 1 addition & 1 deletion .ci_support/environment-docs.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -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
2 changes: 1 addition & 1 deletion .ci_support/environment-lammps.yml
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Expand Up @@ -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
2 changes: 1 addition & 1 deletion .ci_support/environment-notebooks.yml
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Expand Up @@ -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
2 changes: 1 addition & 1 deletion binder/environment.yml
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Expand Up @@ -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
4 changes: 2 additions & 2 deletions pyproject.toml
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Expand Up @@ -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",
Expand Down
44 changes: 22 additions & 22 deletions tests/test_elastic_lammps.py
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Expand Up @@ -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()
Expand Down Expand Up @@ -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"],
Expand All @@ -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)
44 changes: 22 additions & 22 deletions tests/test_elastic_lammps_functional.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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()
Expand Down Expand Up @@ -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"],
Expand All @@ -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)