Merge pull request #38 from molssi-seamm/dev

Bugfix: initial version of dftbplus.ini

HISTORY.rst

@@ -1,6 +1,10 @@
 =======
 History
 =======
+2024.7.29 -- Bugfix: initial version of dftbplus.ini
+    * The initial version of dftbplus.ini was not generated correctly if it was
+      missing. This caused a crash when running DFTB+.
+
 2024.4.24 -- Finalized support for Docker containers
     * Fixed issues and tested running in containers.
     * Add CI to make a Docker image for DFTB+

devtools/conda-envs/test_env.yaml

@@ -9,6 +9,7 @@ dependencies:
   # molsystem requires, and only available via Conda.
   - hsd-python
   - seamm
+  - seamm-installer
   - seamm-util
   - tabulate
 

dftbplus_step/dftbplus.py

@@ -8,6 +8,7 @@
 import importlib
 import json
 import logging
+import os
 from pathlib import Path
 import pprint  # noqa: F401
 import shutil
@@ -491,14 +492,19 @@ def get_exe_config(self):
         ini_dir = Path(self.global_options["root"]).expanduser()
         path = ini_dir / "dftbplus.ini"
 
-        if path.exists():
-            full_config.read(ini_dir / "dftbplus.ini")
-
-        # If the section we need doesn't exists, get the default
-        if not path.exists() or executor_type not in full_config:
+        # If the config file doesn't exists, get the default
+        if not path.exists():
             resources = importlib.resources.files("dftbplus_step") / "data"
             ini_text = (resources / "dftbplus.ini").read_text()
-            full_config.read_string(ini_text)
+            txt_config = seamm_util.Configuration(path)
+            txt_config.from_string(ini_text)
+
+            # Work out the conda info needed
+            txt_config.set_value("local", "conda", os.environ["CONDA_EXE"])
+            txt_config.set_value("local", "conda-environment", "seamm-dftbplus")
+            txt_config.save()
+
+        full_config.read(ini_dir / "dftbplus.ini")
 
         # Getting desperate! Look for an executable in the path
         if executor_type not in full_config:
@@ -510,17 +516,12 @@ def get_exe_config(self):
                     "in the path!"
                 )
             else:
-                full_config[executor_type] = {
-                    "installation": "local",
-                    "code": str(path),
-                }
-
-        # If the ini file does not exist, write it out!
-        if not path.exists():
-            with path.open("w") as fd:
-                full_config.write(fd)
-            printer.normal(f"Wrote the DFTB+ configuration file to {path}")
-            printer.normal("")
+                txt_config = seamm_util.Configuration(path)
+                txt_config.add_section(executor_type)
+                txt_config.set_value(executor_type, "installation", "local")
+                txt_config.set_value(executor_type, "code", str(path))
+                txt_config.save()
+                full_config.read(ini_dir / "dftbplus.ini")
 
         self._exe_config = dict(full_config.items(executor_type))
         # Use the matching version of the seamm-dftbplus image by default.