Merge pull request #129 from pyiron/ase

Move the ASE compatible interface from pyiron_lammps to pylammpsmpi
pyiron · Jul 24, 2023 · 3854910 · 3854910
2 parents 6473bc7 + 58438ed
commit 3854910
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Showing 8 changed files with 806 additions and 14 deletions.
diff --git a/.ci_support/environment-docs.yml b/.ci_support/environment-docs.yml
@@ -6,4 +6,6 @@ dependencies:
   - myst-parser
   - numpy
   - mpi4py
-  - pympipool
+  - pympipool
+  - ase
+  - scipy
diff --git a/.ci_support/environment-mpich.yml b/.ci_support/environment-mpich.yml
@@ -8,4 +8,6 @@ dependencies:
   - mpich
   - numpy =1.23.5
   - mpi4py =3.1.4
-  - pympipool =0.5.6
+  - pympipool =0.5.6
+  - ase =3.22.1
+  - scipy =1.10.1
diff --git a/.ci_support/environment-openmpi.yml b/.ci_support/environment-openmpi.yml
@@ -8,4 +8,6 @@ dependencies:
   - openmpi
   - numpy =1.23.5
   - mpi4py =3.1.4
-  - pympipool =0.5.6
+  - pympipool =0.5.6
+  - ase =3.22.1
+  - scipy =1.10.1
diff --git a/binder/environment.yml b/binder/environment.yml
@@ -6,3 +6,5 @@ dependencies:
 - lammps >=2021.05.27
 - mpi4py =3.1.4
 - pympipool =0.5.6
+- ase =3.22.1
+- scipy =1.10.1
diff --git a/pylammpsmpi/__init__.py b/pylammpsmpi/__init__.py
@@ -4,5 +4,11 @@
 
 from ._version import get_versions
 
+try:
+    from pylammpsmpi.wrapper.ase import LammpsASELibrary
+except ImportError:
+    pass
+
+
 __version__ = get_versions()["version"]
 del get_versions