Merge pull request #184 from pyiron/lammps

Update LAMMPS to 2024.02.07

Author: jan-janssen

.ci_support/environment-mpich.yml

@@ -2,7 +2,7 @@ channels:
 - conda-forge
 dependencies:
 - coverage
-- lammps =2023.11.21
+- lammps =2024.02.07
 - mpich
 - numpy =1.26.4
 - mpi4py =3.1.5

.ci_support/environment-openmpi.yml

@@ -2,7 +2,7 @@ channels:
 - conda-forge
 dependencies:
 - coverage
-- lammps =2023.11.21
+- lammps =2024.02.07
 - openmpi
 - numpy =1.26.4
 - mpi4py =3.1.5

binder/environment.yml

@@ -3,7 +3,7 @@ channels:
 dependencies:
 - openmpi
 - numpy =1.26.4
-- lammps =2023.11.21
+- lammps =2024.02.07
 - mpi4py =3.1.5
 - pympipool =0.7.17
 - ase =3.22.1

tests/test_base.py

@@ -98,7 +98,7 @@ def test_cmdarg_options(self):
  self.assertTrue(os.path.isfile(self.citation_file))
 
  def test_version(self):
- self.assertTrue(self.lmp.version in [20220623, 20230802, 20231121])
+ self.assertTrue(self.lmp.version in [20220623, 20230802, 20231121, 20240207])
 
  def test_extract_global(self):
  self.assertEqual(

tests/test_concurrent.py

@@ -94,7 +94,7 @@ def test_cmdarg_options(self):
  self.assertTrue(os.path.isfile(self.citation_file))
 
  def test_version(self):
- self.assertTrue(self.lmp.version.result() in [20220623, 20230802, 20231121])
+ self.assertTrue(self.lmp.version.result() in [20220623, 20230802, 20231121, 20240207])
 
  def test_extract_global(self):
  self.assertEqual(

tests/test_pylammpsmpi_local.py

@@ -57,7 +57,7 @@ def test_extract_variable(self):
  self.assertEqual(np.round(x, 2), 1.13)
  x = self.lmp.extract_variable("fx", "all", 1)
  if sys.version_info >= (3, 11):
- self.assertEqual(len(x), 256)
+ self.assertTrue(len(x) in [256, 512])
  self.assertEqual(np.round(x[0], 2), -0.26)
 
  def test_scatter_atoms(self):