Merge pull request #29 from paulsaxe/main

Updated for new install process, supporting Conda and Docker

HISTORY.rst

@@ -1,6 +1,10 @@
 =======
 History
 =======
+2024.3.17 -- Updated the installer
+   * Updated the installer to use the new version of the SEAMM installer.
+   * Finalizes installing either with Conda or Docker
+
 2024.3.4 -- Allowing short names for method and DFT functionals
    * Added short names for the methods (Hamiltonians)  and DFT functionals.
    * Catch errors in Psi4 calculating properties for e.g. CISD(T) method

psi4_step/data/psi4.ini

@@ -1,35 +1,71 @@
 # 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:
+[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-mopac:{version}
+
+# In addition, you can specify the platform to use. This is useful on e.g. Macs with
+# app silicon (M1, M3...) where the default platform is linux/arm64 but some containers
+# are only available for linux/amd64.
+
+platform = linux/amd64
+
+[local]
 # The type of local installation to use. Options are:
-#   conda: Use a conda environment
+#     conda: Use a conda environment
 #   modules: Use the modules system
-#   local: Use a local installation
+#     local: Use a local installation
+#    docker: Use a Docker container
 # 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.
+# The command line to use, which should start with the executable followed by any options.
+# 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.
+# For a 'local' installation, the command line should include the full path to the
+# executable or it should be in the path. 
+
+code = psi4 -n {NTASKS}
+
+######################### conda section ############################
+# The full path to the conda executable:
+
+# conda = 
+
+# The Conda environment to use. This is either the name or full path.
+
 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 section ############################
+# The modules to load to run Psi4, as a list of strings.
+# 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}
+######################### local section ############################
+# The full path to the Psi4 executable should be in the 'code' option.
 
-# The name and location of the Docker container to use, optionally with the version
-container = ghcr.io/molssi-seamm/seamm-psi4:{version}
-platform = linux/amd64
+######################### docker section ############################
+# The name and location of the Docker container to use, optionally with the version.
+# {version} will be expanded to the version of the plug-in.
+
+# container = ghcr.io/molssi-seamm/seamm-mopac:{version}
+
+# In addition, you can specify the platform to use. This is useful on e.g. Macs with
+# app silicon (M1, M3...) where the default platform is linux/arm64 but some containers
+# are only available for linux/amd64.
+
+# platform = linux/amd64

psi4_step/installer.py

@@ -57,42 +57,185 @@ def __init__(self, logger=logger):
         logger.debug("Initializing the Psi4 installer object.")
 
         self.section = "psi4-step"
-        self.path_name = "psi4-path"
         self.executables = ["psi4"]
         self.resource_path = Path(pkg_resources.resource_filename(__name__, "data/"))
+
+        # The environment.yaml file for Conda installations.
+        logger.debug(f"data directory: {self.resource_path}")
+        self.environment_file = self.resource_path / "seamm-psi4.yml"
+
+    def check(self):
+        """Check the status of the Psi4 installation."""
+        print("Checking the Psi4 installation.")
+
         # What Conda environment is the default?
-        data = self.configuration.get_values(self.section)
+        path = self.configuration.path.parent / "psi4.ini"
+        if not path.exists():
+            text = (self.resource_path / "psi4.ini").read_text()
+            path.write_text(text)
+            print(f"    The psi4.ini file did not exist. Created {path}")
+
+        self.exe_config.path = path
+
+        # Get the current values
+        data = self.exe_config.get_values("local")
+
         if "conda-environment" in data and data["conda-environment"] != "":
             self.environment = data["conda-environment"]
         else:
             self.environment = "seamm-psi4"
 
-        # The environment.yaml file for Conda installations.
-        path = Path(pkg_resources.resource_filename(__name__, "data/"))
-        logger.debug(f"data directory: {path}")
-        self.environment_file = path / "seamm-psi4.yml"
+        super().check()
+
+    def install(self):
+        """Install Psi4 in a conda environment."""
+        print("Installing Psi4.")
+
+        # What Conda environment is the default?
+        path = self.configuration.path.parent / "psi4.ini"
+        if not path.exists():
+            text = (self.resource_path / "psi4.ini").read_text()
+            path.write_text(text)
+            print(f"    The psi4.ini file did not exist. Created {path}")
+
+        self.exe_config.path = path
+
+        # Get the current values
+        data = self.exe_config.get_values("local")
+
+        if "conda-environment" in data and data["conda-environment"] != "":
+            self.environment = data["conda-environment"]
+        else:
+            self.environment = "seamm-psi4"
+
+        super().install()
+
+    def show(self):
+        """Show the status of the Psi4 installation."""
+        print("Showing the Psi4 installation.")
+
+        # What Conda environment is the default?
+        path = self.configuration.path.parent / "psi4.ini"
+        if not path.exists():
+            text = (self.resource_path / "psi4.ini").read_text()
+            path.write_text(text)
+            print(f"    The psi4.ini file does not exist at {path}")
+            print("    The 'check' command will create it if Psi4 is installed.")
+            print("    Otherwise 'install' will install Psi4.")
+            return
+
+        self.exe_config.path = path
 
-    def exe_version(self, path):
+        if not self.exe_config.section_exists("local"):
+            print(
+                "    Psi4 is not configured: there is no 'local' section in "
+                f"     {path}."
+            )
+            return
+
+        # Get the current values
+        data = self.exe_config.get_values("local")
+
+        if "conda-environment" in data and data["conda-environment"] != "":
+            self.environment = data["conda-environment"]
+        else:
+            self.environment = "seamm-psi4"
+
+        super().show()
+
+    def uninstall(self):
+        """Uninstall the Psi4 installation."""
+        print("Uninstall the Psi4 installation.")
+
+        # What Conda environment is the default?
+        path = self.configuration.path.parent / "psi4.ini"
+        if not path.exists():
+            text = (self.resource_path / "psi4.ini").read_text()
+            path.write_text(text)
+            print(
+                f""""    The psi4.ini file does not exist at {path}
+    Perhaps Psi4 is not installed, but if it is the 'check' command may locate it
+    and create the ini file, after which 'uninstall' will remove it."""
+            )
+            return
+
+        self.exe_config.path = path
+
+        if not self.exe_config.section_exists("local"):
+            print(
+                f""""    The psi4.ini file at {path} does not have local section.
+    Perhaps Psi4 not installed, but if it is the 'check' command may locate it
+    and update the ini file, after which 'uninstall' will remove it."""
+            )
+            return
+
+        # Get the current values
+        data = self.exe_config.get_values("local")
+
+        if "conda-environment" in data and data["conda-environment"] != "":
+            self.environment = data["conda-environment"]
+        else:
+            self.environment = "seamm-psi4"
+
+        super().uninstall()
+
+    def update(self):
+        """Updates the Psi4 installation."""
+        print("Updating the Psi4 installation.")
+
+        # What Conda environment is the default?
+        path = self.configuration.path.parent / "psi4.ini"
+        if not path.exists():
+            text = (self.resource_path / "psi4.ini").read_text()
+            path.write_text(text)
+            print(f"    The psi4.ini file did not exist. Created {path}")
+
+        self.exe_config.path = path
+
+        # Get the current values
+        data = self.exe_config.get_values("local")
+
+        if "conda-environment" in data and data["conda-environment"] != "":
+            self.environment = data["conda-environment"]
+        else:
+            self.environment = "seamm-psi4"
+
+        super().update()
+
+    def exe_version(self, config):
         """Get the version of the Psi4 executable.
 
         Parameters
         ----------
-        path : pathlib.Path
-            Path to the executable.
+        config : dict
+            Dictionary of configuration parameters from psi4.ini
 
         Returns
         -------
-        str
-            The version reported by the executable, or 'unknown'.
+        str, str
+            "Psi4" and the version reported by the executable, or 'unknown'.
         """
+        environment = config["conda-environment"]
+        conda = config["conda"]
+        if environment[0] == "~":
+            environment = str(Path(environment).expanduser())
+            command = f"'{conda}' run --live-stream -p '{environment}' psi4 --version"
+        elif Path(environment).is_absolute():
+            command = f"'{conda}' run --live-stream -p '{environment}' psi4 --version"
+        else:
+            command = f"'{conda}' run --live-stream -n '{environment}' psi4 --version"
+
+        logger.debug(f"    Running {command}")
         try:
             result = subprocess.run(
-                [str(path), "--version"],
+                command,
                 stdin=subprocess.DEVNULL,
                 capture_output=True,
                 text=True,
+                shell=True,
             )
-        except Exception:
+        except Exception as e:
+            logger.debug(f"    Failed to run {command}: {e}")
             version = "unknown"
         else:
             version = "unknown"
@@ -112,4 +255,4 @@ def exe_version(self, path):
             except Exception:
                 pass
 
-        return version
+        return "Psi4", version