gamess and changelog (#435)

MolSSI · Oct 31, 2023 · 7cad296 · 7cad296
1 parent 1e771c6
commit 7cad296
Show file tree

Hide file tree

Showing 2 changed files with 9 additions and 18 deletions.
diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
@@ -28,35 +28,24 @@ Changelog
 .. - UNSOLVED (:issue:`397`) extras failed
 
 
-v0.29.0 / 2023-MM-DD (Unreleased)
+v0.29.0 / 2023-10-31
 --------------------
 
-Breaking Changes
-++++++++++++++++
-
-New Features
-++++++++++++
-
-Enhancements
-++++++++++++
-
 Bug Fixes
 +++++++++
 - (:pr:`427`) Config - Once again, expand environment variables (now more flexibly) and newly expand ``~``
   passed into TaskConfig. Particularly relevant for scratch setting. @yueyericardo
 - (:pr:`428`) MDI - Ensure that molecule orientation remains fixed for MDI. @taylor-a-barnes
 - (:pr:`405`, :issue:`415`, :pr:`417`) Config - change default ``jobs_per_node`` from 2 to more expected 1
-  so a single job fills the node. Alter CPU count formula to return physical cores on Hyerthreading
+  so a single job fills the node. Alter CPU count formula to return physical cores on Hyperthreading
   machines, affecting default ``ncores``. The net effect (both changes) for default cores running on
-  Hyperthreading machines is unchanged. @cvsik, @loriab
-UNMERGED - (:pr:`433`) Turbomole, Q-Chem - Use raw strings when needed to avoid py312 warnings.
+  Hyperthreading machines is unchanged. Nevertheless, fixes some Windows problems. @cvsik, @loriab
+- (:pr:`433`) Turbomole, Q-Chem - Use raw strings when needed to avoid py312 warnings. @loriab
+- (:pr:`435`) GAMESS - Collect the correct MP2 module in parsing for newer versions (>2021,<=2023). @loriab
 
 Misc.
 +++++
-UNMERGED - (:pr:`433`) CI - Check py312 and some Windows lanes.
-
-MUST (Unmerged)
-+++++++++++++++
+- (:pr:`433`) CI - Check py312 and some Windows lanes. @loriab
 
 
 v0.28.1 / 2023-08-18

diff --git a/qcengine/programs/gamess/harvester.py b/qcengine/programs/gamess/harvester.py
@@ -207,7 +207,9 @@ def harvest_outfile_pass(outtext):
             r"^\s+" + r"METHOD" + r"\s+=\s+" + r"\d+" + r"\s+" + r"NWORD" + r"\s+=\s+" + r"\d+" + r"\s*" +
             r"^\s+" + r"MP2PRP" + r"\s+=\s+" + r"\w+" + r"\s+" + r"OSPT" + r"\s+=\s+" + r"\w+"+ r"\s*" +
             r"^\s+" + r"CUTOFF" + r"\s+=\s+" + NUMBER + r"\s+" + r"CPHFBS" + r"\s+=\s+" + r"\w+"+ r"\s*" +
-            r"^\s+" + r"CODE" + r"\s+=\s+" + r"(?P<code>\w+)"  + r"\s*$",
+            r"^\s+" + r"CODE" + r"\s+=\s+" + r"(?P<code>\w+)"  + r"\s*",
+            # Oct 2023: terminating `$` removed from `+ r"\s*$",` to allow it to match gamess 2021
+            #   and gamess 2023 that has both `CODE` and `SCSPT` on the line.
             # fmt: on
             outtext,
             re.MULTILINE,