Merge pull request #129 from pyiron/ase

Move the ASE compatible interface from pyiron_lammps to pylammpsmpi

Author: jan-janssen

.ci_support/environment-docs.yml

@@ -6,4 +6,6 @@ dependencies:
   - myst-parser
   - numpy
   - mpi4py
-  - pympipool
+  - pympipool
+  - ase
+  - scipy

.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

.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

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

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