Merge pull request #26 from paulsaxe/main

Adding Docker build and release, plus code to use it.

.github/workflows/Docker.yaml

@@ -0,0 +1,17 @@
+name: Docker
+
+on:
+  workflow_dispatch:
+  push:
+    branches:
+      - "main"
+
+jobs:
+  docker:
+    name: Docker
+    uses: molssi-seamm/devops/.github/workflows/Docker.yaml@main
+    with:
+      image : molssi-seamm/seamm-psi4
+      description: An Psi4 executable packaged for use with SEAMM or standalone
+      platforms: linux/amd64
+    secrets: inherit

.github/workflows/Release.yaml

@@ -13,3 +13,13 @@ jobs:
     with:
       src : psi4_step
     secrets: inherit
+
+  docker:
+    name: Docker
+    needs: release
+    uses: molssi-seamm/devops/.github/workflows/Docker.yaml@main
+    with:
+      image : molssi-seamm/seamm-psi4
+      description: An Psi4 executable packaged for use with SEAMM or standalone
+      platforms: linux/amd64
+    secrets: inherit

devtools/docker/Dockerfile

@@ -0,0 +1,8 @@
+FROM molssi/mamba141
+
+COPY ./environment.yml /root/environment.yml
+
+RUN mamba env update -f /root/environment.yml
+
+WORKDIR /home
+CMD ["psi4", "mopac.dat"]

devtools/docker/environment.yml

@@ -0,0 +1,8 @@
+name: base
+channels:
+  - conda-forge
+dependencies:
+  - python
+  - geometric
+  - psi4
+

psi4_step/data/psi4.ini

@@ -0,0 +1,35 @@
+# Configuration options for how to run Psi4
+
+[local]
+# The code to use. This may maybe more than just the name of the code, and variables in braces
+# {} will be expanded. For example:
+#   code = mpiexec -np {NTASKS} lmp_mpi
+# would expand {NTASKS} to the number of tasks and run the command
+code = psi4 -n {NTASKS}
+
+# The type of local installation to use. Options are:
+#   conda: Use a conda environment
+#   modules: Use the modules system
+#   local: Use a local installation
+# By default SEAMM installs Psi4 using conda.
+installation = conda
+
+# The Conda environment to use. This is the name or full path of the environment to use.
+conda-environment = seamm-psi4
+
+# The modules to load to run Psi4. This is a list of strings, each of which
+# is a module to load. For example, to load the modules psi4 and openmpi,
+# you would use:
+#   modules = psi4 openmpi
+# modules = 
+
+[docker]
+# The code to use. This may maybe more than just the name of the code, and variables in braces
+# {} will be expanded. For example:
+#   code = mpiexec -np {NTASKS} lmp_mpi
+# would expand {NTASKS} to the number of tasks and run the command
+code = psi4 -n {NTASKS}
+
+# The name and location of the Docker container to use, optionally with the version
+container = ghcr.io/molssi-seamm/seamm-psi4:{version}
+

psi4_step/psi4.py

@@ -4,10 +4,12 @@
 """
 
 import configparser
+import importlib
 import json
 import logging
 from pathlib import Path
 import pprint
+import shutil
 
 import psi4_step
 import seamm
@@ -454,17 +456,39 @@ def run(self):
         else:
             executor = self.flowchart.executor
 
-            # Read configuration file for Psi4
-            ini_dir = Path(seamm_options["root"]).expanduser()
-            full_config = configparser.ConfigParser()
-            full_config.read(ini_dir / "psi4.ini")
+            # Read configuration file for Psi4 if it exists
             executor_type = executor.name
+            full_config = configparser.ConfigParser()
+            ini_dir = Path(seamm_options["root"]).expanduser()
+            path = ini_dir / "psi4.ini"
+
+            if path.exists():
+                full_config.read(ini_dir / "psi4.ini")
+
+            # If the section we need doesn't exists, get the default
+            if not path.exists() or executor_type not in full_config:
+                resources = importlib.resources.files("psi4_step") / "data"
+                ini_text = (resources / "psi4.ini").read_text()
+                full_config.read_string(ini_text)
+
+            # Getting desperate! Look for an executable in the path
             if executor_type not in full_config:
-                raise RuntimeError(
-                    f"No section for '{executor_type}' in Psi4 ini file "
-                    f"({ini_dir / 'psi4.ini'})"
-                )
+                path = shutil.which("psi4")
+                if path is None:
+                    raise RuntimeError(
+                        f"No section for '{executor_type}' in Psi4 ini file "
+                        f"({ini_dir / 'psi4.ini'}), nor in the defaults, nor "
+                        "in the path!"
+                    )
+                else:
+                    full_config[executor_type] = {
+                        "installation": "local",
+                        "code": f"{path} -n {{NTASKS}}",
+                    }
+
             config = dict(full_config.items(executor_type))
+            # Use the matching version of the seamm-psi4 image by default.
+            config["version"] = self.version
 
             printer.important(
                 self.indent

versioneer.py

@@ -339,9 +339,9 @@ def get_config_from_root(root):
     # configparser.NoOptionError (if it lacks "VCS="). See the docstring at
     # the top of versioneer.py for instructions on writing your setup.cfg .
     setup_cfg = os.path.join(root, "setup.cfg")
-    parser = configparser.SafeConfigParser()
+    parser = configparser.ConfigParser()
     with open(setup_cfg, "r") as f:
-        parser.readfp(f)
+        parser.read_file(f)
     VCS = parser.get("versioneer", "VCS")  # mandatory
 
     def get(parser, name):