From 7cad296f02850888c697f9fc8955292c22a10e89 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Tue, 31 Oct 2023 15:06:28 -0400 Subject: [PATCH] gamess and changelog (#435) --- docs/source/changelog.rst | 23 ++++++----------------- qcengine/programs/gamess/harvester.py | 4 +++- 2 files changed, 9 insertions(+), 18 deletions(-) diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst index 0b25fcee7..f9fe5f3e1 100644 --- 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 index 9a9ec1f8e..1597dbd05 100644 --- 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\w+)" + r"\s*$", + r"^\s+" + r"CODE" + r"\s+=\s+" + r"(?P\w+)" + r"\s*", + # Oct 2023: terminating `$` 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,