Merge remote-tracking branch 'origin/main' into delay_mendeleev

.ci_support/environment.yml

@@ -16,7 +16,7 @@ dependencies:
 - phonopy =2.21.0
 - pint =0.23
 - pyiron_base =0.7.3
-- pylammpsmpi =0.2.11
+- pylammpsmpi =0.2.12
 - pyscal =2.10.18
 - scikit-learn =1.4.0
 - scipy =1.12.0

pyiron_atomistics/atomistics/structure/factories/materialsproject.py

@@ -1,5 +1,4 @@
 from typing import Union, List
-from mp_api.client import MPRester
 from pyiron_atomistics.atomistics.structure.has_structure import HasStructure
 from pyiron_atomistics.atomistics.structure.structurestorage import StructureStorage
 from pyiron_atomistics.atomistics.structure.atoms import pymatgen_to_pyiron, Atoms
@@ -107,6 +106,8 @@ def search(
         Returns:
             :class:`~.MPQueryResults`: resulting structures from the query
         """
+        from mp_api.client import MPRester
+
         rest_kwargs = {
             "use_document_model": False,  # returns results as dictionaries
             "include_user_agent": True,  # send some additional software version info to MP

pyiron_atomistics/vasp/base.py

@@ -1873,7 +1873,9 @@ def __init__(self):
         self.kpoints = Kpoints(table_name="kpoints")
         self.potcar = Potcar(table_name="potcar")
 
-        self._eddrmm = "warn"
+        # "official" recommendation of VASP devs is to just ignore this warning
+        # https://www.vasp.at/forum/viewtopic.php?f=3&t=17822
+        self._eddrmm = "ignore"
 
     def write(self, structure, modified_elements, directory=None):
         """

pyproject.toml

@@ -36,7 +36,7 @@ dependencies = [
     "phonopy==2.21.0",
     "pint==0.23",
     "pyiron_base==0.7.3",
-    "pylammpsmpi==0.2.11",
+    "pylammpsmpi==0.2.12",
     "scipy==1.12.0",
     "scikit-learn==1.4.0",
     "seekpath==2.1.0",