Merge PR #334 (Add make_hemco_sa_spec.py example script)

This merge brings PR #334 (Add make_hemco_sa_spec.py example script,
by @yantosca) into the GCPy development stream.

This PR adds a new example script to generate the HEMCO_sa_Spec.rc file
(needed for the HEMCO standalone file) from a geoschem_species_metdata.yml
file taken from a GEOS-Chem simulation.

Signed-off-by: Bob Yantosca <[email protected]>

CHANGELOG.md

@@ -5,6 +5,9 @@ All notable changes to GCPy will be documented in this file.
 The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
 ## [Unreleased] - TBD
+### Added
+- Example script `gcpy/examples/hemco/make_hemco_sa_spec.py` (creates the HEMCO standalone configuration file `HEMCO_sa_Spec.rc`)
+
 ### Changed
 - Changed format of `% diff` column from `12.3e` to `12.3f` in benchmark timing tables 
 

gcpy/examples/hemco/__init__.py

@@ -1,5 +1,7 @@
 """
 GCPy import script
 """
-from .format_hemco_demo import *
+# NOTE: Comment out to prevent import from failing (bmy, 19 Aug 2024)
+#from .format_hemco_demo import *
+from .make_hemco_sa_spec import *
 from .make_mask_file import *

gcpy/examples/hemco/make_hemco_sa_spec.py

@@ -0,0 +1,81 @@
+#!/usr/bin/env python3
+"""
+Creates the "HEMCO_sa_Spec.rc" file (needed for the HEMCO
+standalone model) from a "geoschem_species_metadata.yml" file taken
+from a GEOS-Chem simulation.
+
+Calling sequence:
+$ ./make_hemco_sa_spec.py geoschem_species_metadata.yml
+"""
+import sys
+from gcpy.util import read_config_file, verify_variable_type
+
+
+def write_to_file(metadata):
+    """
+    Writes species metadata to the "HEMCO_sa_Spec.rc" file for the
+    HEMCO standaone mode.  Output includes species index, name, MW (g),
+    and Henry's law K0, CR, PKA parameters.
+    """
+    verify_variable_type(metadata, dict)
+
+    with open( "HEMCO_sa_Spec.rc", "w", encoding="utf-8") as ofile:
+
+        # Write header
+        header = """
+# List species below. For each species, the following entries must be given:
+# ID        : species ID
+# NAME      : species name
+# MW        : molecular weight (g/mol)
+# K0        : Henry constant at 298 K (M/atm, liquid over gas)
+# CR        : Henry temperature dependency (-d ln(KH)/d(1/T)
+# pKA       : acid dissociation constant
+#
+# NOTE: These are the species corresponding to the standard simulation!
+#
+#ID NAME           MW      K0                CR        PKA
+"""
+        print(header, file=ofile)
+
+        # Loop over species metadata
+        for idx, var in enumerate(metadata):
+
+            # Get Henry's law parameters (or set to 0 if not defined)
+            henry_k0 = 0.0
+            if "Henry_K0" in metadata[var]:
+                henry_k0 = float(metadata[var]['Henry_K0'])
+            henry_cr = 0.0
+            if "Henry_CR" in metadata[var]:
+                henry_cr = float(metadata[var]['Henry_CR'])
+            henry_pka = 0.0
+            if "Henry_pKa" in metadata[var]:
+                henry_pka = float(metadata[var]['Henry_pKa'])
+
+            # Write to file
+            line=f"{idx+1:<3d} {var:11}  "
+            line+=f"{metadata[var]['MW_g']:7.2f}  "
+            line+=f"{henry_k0:13.6e} {henry_cr:9.2f} {henry_pka:9.2f}"
+            print(line, file=ofile)
+
+
+def make_hemco_sa_spec(argv):
+    """
+    Reads metadata from the "geoschem_species_metadata.yml" file
+    and then calls the "write_to_file" routine to create the
+    "HEMCO_sa_Spec.rc" configuration file.
+    """
+    if len(argv) != 2:
+        msg = "The path to geoschem_species_metadata.yml was not passed!"
+        raise FileNotFoundError(msg)
+
+    try:
+        metadata = read_config_file(sys.argv[1])
+    except FileNotFoundError as exc:
+        msg = "Could not find the 'geoschem_species_metadata.yml' file!"
+        raise FileNotFoundError(msg) from exc
+
+    write_to_file(metadata)
+
+
+if __name__ == '__main__':
+    make_hemco_sa_spec(sys.argv)