From e5f416fc37937600b6fffce647b68d6cbee180d0 Mon Sep 17 00:00:00 2001
From: Jusong Yu <jusong.yeu@gmail.com>
Date: Thu, 8 Dec 2022 14:50:32 +0100
Subject: [PATCH] Support v2.1 InstalledCode setup (#77)

From AiiDA v2.1, the `InstalledCode` is introduced for set up the code running in the computer. To instant the object, the `CodeBuilder` is not needed anymore but can simply by initialize the object from the InstalledCode class. However, the arguments are not the same as before, the `input_plugin` is change to `default_calc_job_plugin` and the `remote_abs_path` is changed to `filepath_executable`. The `on_computer` is not needed anymore.
We add a new database for v2.1 specifically so the AWB 2.0 can use it to set up the computer/code from these database.
---
 .make_ghpages/generate_json.py | 52 +++++++++++++++++++++++++++++-----
 .make_ghpages/index.html       |  3 +-
 2 files changed, 47 insertions(+), 8 deletions(-)

diff --git a/.make_ghpages/generate_json.py b/.make_ghpages/generate_json.py
index 85ee1f7..256350d 100755
--- a/.make_ghpages/generate_json.py
+++ b/.make_ghpages/generate_json.py
@@ -57,11 +57,15 @@ def update_to_v2_entry_points(comp_setup: dict) -> dict:
     v1 -> v2 with attach `core.` in front for transport and scheduler.
     This is a mutate function will change the value of argument `comp_setup`
     """
-    for key in ['transport', 'scheduler']:
-        try:
-            comp_setup[key] = f"core.{comp_setup[key]}"
-        except KeyError:
-            print(f"No {key} key specified for {comp_setup['label']}")
+    new_comp_setup = {}
+    for key, value in comp_setup.items():
+        if key in ['transport', 'scheduler']:
+            new_comp_setup[key] = f"core.{value}"
+        else:
+            new_comp_setup[key] = value
+
+    return new_comp_setup
+
 
 final_dict_v2 = copy.deepcopy(final_dict)
 
@@ -69,13 +73,47 @@ def update_to_v2_entry_points(comp_setup: dict) -> dict:
 for domain in final_dict_v2:
     for computer in final_dict_v2[domain]:
         if computer != 'default':
-            update_to_v2_entry_points(final_dict_v2[domain][computer]["computer-setup"])
+            final_dict_v2[domain][computer]["computer-setup"] = update_to_v2_entry_points(final_dict_v2[domain][computer]["computer-setup"])
+
+# Prepare the config db for aiida 2.1 data type entry points compatibility
+def update_to_v2_1_entry_points(code_setup: dict) -> dict:
+    """
+    v2 -> v2.1
+    orm.Code to orm.InstalledCode setup.
+    """
+    # New parameters of InstalledCode setup
+    new_code_setup = {}
+    for key, value in code_setup.items():
+        if key == "input_plugin":
+            new_code_setup["default_calc_job_plugin"] = value
+        elif key == "on_computer":
+            continue
+        elif key == "remote_abs_path":
+            new_code_setup["filepath_executable"] = value
+        else:
+            new_code_setup[key] = value
+
+    return new_code_setup
+
+final_dict_v2_1 = copy.deepcopy(final_dict_v2)
+
+# Loop over or the fields and update to compatible with aiida 2.x entry points name
+for domain in final_dict_v2_1:
+    for computer in final_dict_v2_1[domain]:
+        if computer != 'default':
+            for key in final_dict_v2_1[domain][computer]:
+                if key not in ['computer-setup', 'computer-configure']:
+                    final_dict_v2_1[domain][computer][key] = update_to_v2_1_entry_points(final_dict_v2_1[domain][computer][key])
 
 # Store the extracted information as a single JSON file.
 os.mkdir(folder_path/'out')
 with open(folder_path/'out/database.json', 'w') as filep:
     json.dump(final_dict, filep, indent=4)
 
-# Stroe the v2 compatible entry points
+# Store the v2 compatible entry points
 with open(folder_path/'out/database_v2.json', 'w') as filep:
     json.dump(final_dict_v2, filep, indent=4)
+
+# Store the v2.1 compatible code data
+with open(folder_path/'out/database_v2_1.json', 'w') as filep:
+    json.dump(final_dict_v2_1, filep, indent=4)
diff --git a/.make_ghpages/index.html b/.make_ghpages/index.html
index d584680..d273c89 100644
--- a/.make_ghpages/index.html
+++ b/.make_ghpages/index.html
@@ -5,7 +5,8 @@
 <h1>AiiDA codes and computers registry</h1>
 
 <p><a href="/aiida-code-registry/database.json">Code registry for AiiDA 1.x</a></p>
-<p><a href="/aiida-code-registry/database_v2.json">Code registry for AiiDA 2.x</a></p>
+<p><a href="/aiida-code-registry/database_v2.json">Code registry for AiiDA 2.0 (&lt 2.1)</a></p>
+<p><a href="/aiida-code-registry/database_v2_1.json">Code registry for AiiDA 2.1</a></p>
 
 </body>
 </html>