setup optional installation for julia pkgs

README.md

@@ -56,6 +56,20 @@ or
 pip install --upgrade git+https://github.com/MaterSim/PyXtal.git@master
 ```
 
+If you want to add the Julia package install (required by the use of `pyxtal.lego` module), please use
+
+```sh
+INSTALL_JULIA=1 pip install pyxtal 
+```
+
+To check if the installation is successful, run the following script,
+```python
+
+from juliacall import Main as jl
+jl.seval("using CrystalNets")
+print("Success")
+```
+
 ## Citation
 
 ### General PyXtal

setup.py

@@ -1,10 +1,27 @@
-from distutils.core import setup
-#from os import path
-import setuptools  # noqa
+from setuptools import setup
+from setuptools.command.install import install
+import os
 
-#this_directory = path.abspath(path.dirname(__file__))
-#with open(path.join(this_directory, "README.md"), encoding="utf-8") as f:
-#    long_description = f.read()
+class CustomInstallCommand(install):
+    def run(self):
+        # Check if the custom environment variable is set
+        if os.getenv("INSTALL_JULIA", "0") == "1":
+            print("CustomInstallCommand: Installing Julia packages...")
+            try:
+                from juliacall import Main as jl
+                jl.seval("using Pkg")
+                jl.seval('Pkg.add(Pkg.PackageSpec(name="CrystalNets", uuid="7952bbbe-a946-4118-bea0-081a0932faa9"))')
+                print("CrystalNets has been installed successfully.")
+            except ImportError:
+                print("juliacall is not installed. Skipping Julia package installation.")
+            except Exception as e:
+                print(f"An error occurred during Julia package installation: {e}")
+                sys.exit(1)  # Optionally, stop the installation if this step fails
+        else:
+            print("CustomInstallCommand: Skipping Julia package installation.")
+
+        # Run the standard install process
+        install.run(self)
 
 with open("README.md") as fh:
     long_description = fh.read()
@@ -41,8 +58,8 @@
         "License :: OSI Approved :: MIT License",
         "Operating System :: OS Independent",
     ],
+    setup_requires=["juliacall>=0.9.0"],
     install_requires=[
-        "juliacall",
         "spglib>=1.10.4",
         "pymatgen>=2024.3.1",
         "pandas>=2.0.2",
@@ -60,6 +77,10 @@
         "molecules": ["openbabel", "pybel"],
         "test": ["wheel", "pytest", "coverage", "pytest-cov", "monty>=2024.2.26"],
     },
+    cmdclass={
+        'install': CustomInstallCommand,
+    },
     python_requires=">=3.9",
     license="MIT",
 )
+