From ad58f57c06ef6e12bcc4d8607572a5d6d4ffb73d Mon Sep 17 00:00:00 2001
From: "T.Tian" <alchem0x2a@gmail.com>
Date: Fri, 1 Nov 2024 16:29:03 +0800
Subject: [PATCH] add comment TT side

---
 sparc/io.py                   | 15 +++++++++++++--
 sparc/sparc_parsers/static.py |  3 ++-
 2 files changed, 15 insertions(+), 3 deletions(-)

diff --git a/sparc/io.py b/sparc/io.py
index eefc661..c682e46 100644
--- a/sparc/io.py
+++ b/sparc/io.py
@@ -331,6 +331,10 @@ def read_raw_results(self, include_all_files=False):
 
         Sets:
             self.raw_results (dict or List): the same as the return value
+
+        #TODO: @TT 2024-11-01 allow accepting indices
+        #TODO: @TT last_image is a bad name, it should refer to the occurance of images
+               the same goes with num_calculations
         """
         # Find the max output index
         out_files = self.directory.glob(f"{self.label}.out*")
@@ -381,7 +385,8 @@ def read_raw_results(self, include_all_files=False):
 
     def _read_results_from_index(self, index, d_format="{:02d}"):
         """Read the results from one calculation index, and return a
-        single raw result dict
+        single raw result dict, e.g. for index=0 --> .static
+        and index=1 --> .static_01.
 
         Arguments:
             index (int): Index of image to return the results
@@ -390,6 +395,8 @@ def _read_results_from_index(self, index, d_format="{:02d}"):
         Returns:
             dict: Results for single image
 
+        #TODO: @TT should we call index --> occurance?
+
         """
         results_dict = {}
 
@@ -436,6 +443,8 @@ def convert_to_ase(self, index=-1, include_all_files=False, **kwargs):
 
         """
         # Convert to images!
+        # TODO: @TT 2024-11-01 read_raw_results should implement a more
+        # robust behavior handling index, as it is the entry point for all
         rs = self.read_raw_results(include_all_files=include_all_files)
         if isinstance(rs, dict):
             raw_results = [rs]
@@ -535,7 +544,9 @@ def _extract_static_results(self, raw_results, index=":"):
                 partial_results["forces"] = static_results["forces"][self.resort]
 
             if "atomic_magnetization" in static_results:
-                partial_results["magmoms"] = static_results["atomic_magnetization"][self.resort]
+                partial_results["magmoms"] = static_results["atomic_magnetization"][
+                    self.resort
+                ]
 
             if "net_magnetization" in static_results:
                 partial_results["magmom"] = static_results["net_magnetization"]
diff --git a/sparc/sparc_parsers/static.py b/sparc/sparc_parsers/static.py
index bba410d..9e0773c 100644
--- a/sparc/sparc_parsers/static.py
+++ b/sparc/sparc_parsers/static.py
@@ -27,7 +27,8 @@ def _read_static(fileobj):
     """
     Read the .static file content
 
-    Each .static file should only host 1 or more images (is socket mode is enabled), but the output may vary
+    Each .static file should only host 1 or more images
+    (if socket mode is enabled), but the output may vary
     a lot depending on the flags (e.g. PRINT_ATOMS, PRINT_FORCES etc)
     """
     contents = fileobj.read()