Merge pull request #1372 from pyiron/conda_ex

Extend conda interface: store conda environments in project

pyiron_base/project/condaenv.py

@@ -1,9 +1,14 @@
 import os
 import subprocess
+import warnings
+
 from conda.core.envs_manager import list_all_known_prefixes
 
 
 class CondaEnvironment:
+    def __init__(self, env_path):
+        self._env_path = env_path
+
     def __dir__(self):
         return list(self._list_all_known_prefixes_dict().keys()) + ["create"]
 
@@ -20,10 +25,36 @@ def __getattr__(self, item):
                 f"Unknown conda environment {item}. Use one of {self._list_all_known_prefixes_dict()} or create a new one."
             )
 
-    @staticmethod
-    def create(env_name, env_file, use_mamba=False):
+    def create(self, env_name, env_file, use_mamba=False, global_installation=True):
         exe = "mamba" if use_mamba else "conda"
-        subprocess.check_output(
-            [exe, "env", "create", "-n", env_name, "-f", env_file, "-y"],
-            universal_newlines=True,
-        )
+        env_lst = list_all_known_prefixes()
+        env_path = os.path.join(os.path.abspath(self._env_path), env_name)
+        if env_name not in env_lst and env_path not in env_lst:
+            command_lst = [
+                exe,
+                "env",
+                "create",
+            ]
+            if not global_installation:
+                os.makedirs(self._env_path, exist_ok=True)
+                command_lst += [
+                    "--prefix",
+                    env_path,
+                ]
+            command_lst += [
+                "-f",
+                env_file,
+                "-y",
+            ]
+            subprocess.check_output(
+                command_lst,
+                universal_newlines=True,
+            )
+        else:
+            warnings.warn(
+                "The conda environment "
+                + env_name
+                + " already exists in "
+                + str(env_path)
+                + "."
+            )

pyiron_base/project/generic.py

@@ -222,8 +222,7 @@ def conda_environment(self):
             raise ImportError(
                 "You need to have the conda python package installed to access conda environments."
             ) from None
-
-        return CondaEnvironment()
+        return CondaEnvironment(env_path=os.path.join(self.path, "conda"))
 
     def copy(self):
         """

tests/flex/test_executablecontainer_conda.py

@@ -1,5 +1,6 @@
 import os
 import unittest
+import warnings
 from pyiron_base._tests import TestWithProject
 
 
@@ -25,7 +26,7 @@ def setUpClass(cls):
         super().setUpClass()
         with open("env.yaml", "w") as f:
             f.writelines(conda_env)
-        cls.project.conda_environment.create(env_name="py312", env_file="env.yaml")
+        cls.project.conda_environment.create(env_name="py312", env_file="env.yaml", global_installation=False)
 
     @classmethod
     def tearDownClass(cls):
@@ -39,6 +40,11 @@ def test_conda_environment_path(self):
         )
         job = self.project.create.job.PythonVersionJob(job_name="job_conda_path")
         job.server.conda_environment_path = self.project.conda_environment.py312
+        self.assertTrue(self.project.path in self.project.conda_environment.py312)
+        self.assertTrue(self.project.conda_environment.py312 in self.project.conda_environment._list_all_known_prefixes_dict().values())
+        with warnings.catch_warnings(record=True) as w:
+            self.project.conda_environment.create(env_name="py312", env_file="env.yaml")
+        self.assertEqual(len(w), 1)
         job.run()
         self.assertEqual(job.output['stdout'], "Python 3.12.1\n")
         self.assertEqual(job["error.out"][0], "Python 3.12.1\n")