Merge pull request #79 from RQC-HU/remove-only-moltra-option

Remove only moltra option

README.md

@@ -1,6 +1,6 @@
 # sum_dirac_dfcoef : SUMMARIZE DIRAC DFCOEF COEFFICIENTS
 
-[![sum_dirac_dfcoef_test](https://github.com/kohei-noda-qcrg/sum_dirac_dfcoef/actions/workflows/test.yml/badge.svg)](https://github.com/kohei-noda-qcrg/sum_dirac_dfcoef/actions/workflows/test.yml)
+[![sum_dirac_dfcoef_test](https://github.com/RQC-HU/sum_dirac_dfcoef/actions/workflows/test.yml/badge.svg)](https://github.com/RQC-HU/sum_dirac_dfcoef/actions/workflows/test.yml)
 
 This program provides a utility to summarize the contribution of each atomic orbital per molecular orbital from the [DIRAC](http://diracprogram.org/doku.php) output file that the [*PRIVEC and .VECPRI options](http://www.diracprogram.org/doc/release-22/manual/analyze/privec.html) are used.
 
@@ -133,54 +133,54 @@ optional arguments (--input is required)
 
 - -o OUTPUT, --output OUTPUT
 
-  Output file name. Default: sum_dirac_dfcoef.out
+  Output file name.  
+  Default: sum_dirac_dfcoef.out
 
 - -g, --for-generator
 
-  Automatically set the arguments for dcaspt2_input_generator.
-  This option is useful when you want to use the result of this program as input to dcaspt2_input_generator.
+  Automatically set the arguments for dcaspt2_input_generator.  
+  This option is useful when you want to use the result of this program as input to dcaspt2_input_generator.  
   This option is equivalent to set -c/--compress and not set -p/--positronic and --no-scf options.
 
 - -j [PARALLEL], --parallel [PARALLEL]
 
-  Number of parallel processes.
-  Default: 1 (single process).
+  Number of parallel processes.  
+  Default: 1 (single process).  
   If you set -j option without argument, the number of parallel processes is set to the number of CPU cores(=os.cpu_count()).
 
 - -c, --compress
 
   Compress output. Display all coefficients on one line for each MO.  
   This options is useful when you want to use the result in a spreadsheet like Microsoft Excel.
 
-- --only-moltra
-
-  Print only MOs that is included in the range of MOLTRA. You should activate this option when you want to get compressed output (-c/--compress option) but you don't want to get the output that is not included in the range of MOLTRA.
-
 - -t THRESHOLD, --threshold THRESHOLD
 
   threshold. Default: 0.1 %  
-  (e.g) --threshold=0.1 => print orbital with more than 0.1 % contribution
+  (e.g) --threshold=0.1 → print orbital with more than 0.1 % contribution
 
 - -d DECIMAL, --decimal DECIMAL
 
-  Set the decimal places. Default: 5  
-  (e.g) --decimal=3 => print orbital with 3 decimal places (0.123, 2.456, ...). range: 1-15
+  Set the decimal places.  
+  Default: 5  
+  (e.g) --decimal=3 → print orbital with 3 decimal places (0.123, 2.456, ...).  
+  range: 1-15
 
 - -a, --all-write
 
   Print all MOs(Positronic and Electronic).
 
 - -p, --positronic-write
 
-  Print only Positronic MOs. The output with this option cannot be used as input to dcaspt2_input_generator.
+  Print only Positronic MOs.  
+  The output with this option cannot be used as input to dcaspt2_input_generator.
 
 - -v, --version
 
   Print version and exit
 
 - --no-scf
 
-  If you don't activate .SCF keyword in your DIRAC input file, you must use this option.
+  If you don't activate .SCF keyword in your DIRAC input file, you must use this option.  
   But you cannot use the output using this option to dcaspt2_input_generator program.
 
 - --debug

src/sum_dirac_dfcoef/args.py

@@ -61,22 +61,15 @@ def parse_args() -> "argparse.Namespace":
         dest="compress",
     )
     parser.add_argument(
-        "--only-moltra",
-        action="store_true",
-        help="Print only MOs that is included in the range of MOLTRA. You should activate this option when you want to get compressed output (-c/--compress option)\
-            but you don't want to get the output that is not included in the range of MOLTRA.",
-        dest="only_moltra",
-    )
-    parser.add_argument(
-        "-t", "--threshold", type=float, default=0.1, help="threshold. Default: 0.1 %% (e.g) --threshold=0.1 => print orbital with more than 0.1 %% contribution", dest="threshold"
+        "-t", "--threshold", type=float, default=0.1, help="threshold. Default: 0.1 %% (e.g) --threshold=0.1 → print orbital with more than 0.1 %% contribution", dest="threshold"
     )
     parser.add_argument(
         "-d",
         "--decimal",
         type=int,
         default=5,
         choices=range(1, 16),
-        help="Set the decimal places. Default: 5 (e.g) --decimal=3 => print orbital with 3 decimal places (0.123, 2.456, ...). range: 1-15",
+        help="Set the decimal places. Default: 5 (e.g) --decimal=3 → print orbital with 3 decimal places (0.123, 2.456, ...). range: 1-15",
         dest="decimal",
     )
     parser.add_argument("-a", "--all-write", action="store_true", help="Print all MOs(Positronic and Electronic).", dest="all_write")
@@ -110,15 +103,9 @@ def parse_args() -> "argparse.Namespace":
     if not (args.no_scf or args.positronic_write) and args.compress:
         args.for_generator = True
 
-    if args.only_moltra and args.for_generator:
-        parser.error("--only-moltra option cannot be used with --for-generator option.\nUse either --only-moltra or --for-generator option.")
-
     if args.all_write and args.positronic_write:
         parser.error("-a/--all-write and -p/--positronic-write options cannot be set at the same time.")
 
-    if args.only_moltra and not args.compress:
-        print("Warning: --only-moltra option is activated but --compress option is not activated. --only-moltra option will be ignored.")
-
     return args
 
 

src/sum_dirac_dfcoef/privec_reader.py

@@ -128,7 +128,7 @@ def check_start_vector_print(self, words: List[str]) -> bool:
         return False
 
     def check_end_vector_print(self, words: List[str]) -> bool:
-        # https://github.com/kohei-noda-qcrg/summarize_dirac_dfcoef_coefficients/issues/7#issuecomment-1377969626
+        # https://github.com/RQC-HU/sum_dirac_dfcoef/issues/7#issuecomment-1377969626
         if len(words) >= 2 and self.stage == STAGE.WAIT_END_READING_COEF:
             return True
         return False