Correct Python scripts (#547)

* Show formatting diffs if test fails

* Fix python scripts formatting (per black v26)

* Add a logfile for the python format test

Author: rs028

build/fix_mechanism_fac.py

@@ -37,7 +37,6 @@
 import sys
 import re
 
-
 # =========================== FUNCTIONS =========================== #
 
 

build/kpp_conversion.py

@@ -22,7 +22,6 @@
 import sys
 import re
 
-
 # =========================== FUNCTIONS =========================== #
 
 

build/mech_converter.py

@@ -177,11 +177,9 @@ def separate_stoichiometry(input_species):
         else:  # if there is no coefficient then output an assumed coefficient of 1
             return (1.0, pat_match[2])
     else:
-        raise Exception(
-            f"""Reaction species does not match the correct
+        raise Exception(f"""Reaction species does not match the correct
                         format: '{input_species}'. Note that species names should
-                        not begin with numerical characters."""
-        )
+                        not begin with numerical characters.""")
 
 
 # ======================================================
@@ -643,8 +641,7 @@ def convert_to_fortran(mechFile, configDir, sharedDir, mcmV):
 
     # Combine mechanism rates and RO2 sum files.
     with open(os.path.join(sharedDir, "mechanism.f90"), "a") as mech_rates_coeff_file:
-        mech_rates_coeff_file.write(
-            """
+        mech_rates_coeff_file.write("""
 module mechanism_mod
     use, intrinsic :: iso_c_binding
     implicit none
@@ -657,8 +654,7 @@ def convert_to_fortran(mechFile, configDir, sharedDir, mcmV):
         integer, parameter :: DP = selected_real_kind( p = 15, r = 307 )
         real(c_double), intent(inout) :: p(*), q(*)
         real(c_double), intent(in) :: t, TEMP, N2, O2, M, RH, H2O, BLHEIGHT, DEC, JFAC, DILUTE, ROOFOPEN, ASA, J(*), RO2
-        """
-        )
+        """)
 
         # Write out 'Generic Rate Coefficients' and 'Complex reactions'.
         for item in mechanism_rates_coeff_list:
@@ -667,12 +663,10 @@ def convert_to_fortran(mechFile, configDir, sharedDir, mcmV):
         # Write out 'Reaction definitions'.
         for r in mech_rates_list:
             mech_rates_coeff_file.write(r)
-        mech_rates_coeff_file.write(
-            """
+        mech_rates_coeff_file.write("""
     end subroutine update_p
 end module mechanism_mod
-"""
-        )
+""")
 
     # -------------------------------------------------
 

tests/python_format_test.sh

@@ -23,19 +23,24 @@ if [ $? -ne 0 ] ; then
     exit 1
 fi
 
-printf "\nExecuting Python format test:\n"
+LOG_FILE=tests/pythontest.log
+
+printf "==> Executing Python format test...\n"
 
 test_total=0
 test_fail=0
 
+printf "Python format test\n\n" > "$LOG_FILE"
+
 find build/ tools/ -name "*.py" | {
     while IFS= read -r file; do
         test_total=$((test_total + 1))
-        black --check "$file" > /dev/null 2>&1
+        black -q --check "$file"
         if [ $? -eq 0 ] ; then
-            printf "[PASS] %s\n" "$file"
+            printf "[PASS] %s\n" "$file" >> "$LOG_FILE"
         else
-            printf "[FAIL] %s\n" "$file"
+            printf "[FAIL] %s\n" "$file" >> "$LOG_FILE"
+            black -q --diff "$file" >> $LOG_FILE
             test_fail=$((test_fail + 1))
         fi
     done
@@ -49,5 +54,6 @@ find build/ tools/ -name "*.py" | {
         test_script_pass=1
     fi
 
+    printf "==> Python format test logfile: %s\n" "$LOG_FILE"
     exit $test_script_pass
 }