Release Notes#

0.53 / 2024-01-09#

The only real thing to report is fixing of molecules returned from the server. Other than that, a little bit of cleanup in preparation for implementing new features in the future No breaking changes. Upgrading qcportal is recommended, but is not required.

Notable pull requests and features:

  • (PR 798) Mark molecules coming from the server as already validated, and remove fix_com and fix_orientation from the database.

0.52 / 2023-11-29#

Some improvements and bugfixes, but no breaking changes. Upgrading qcportal is recommended due to fixes related to JWTs, but is not required. The same is true with compute managers.

Notable pull requests and features:

  • (PR 781) Fixes issues related to shutdown of snowflakes, particularly with Python 3.12

  • (PR 783, PR 793) Fixes JWT refresh issues that cause errors in clients

  • (PR 785) Some cleanups related to Python 3.12 (including removing use of removing pkg_resources module)

  • (PR 787) Pydantic v1/v2 dual compatibility (L. Naden @lnaden, M. Thompson @mattwthompson, L. Burns @loriab)

  • (PR 792) Add ability to get status overview of child records (such as optimizations of a torsiondrive)

  • (PR 794) Remove use of now-deprecated utctime function and improve handling of timezones

0.51 / 2023-10-19#

Many new improvements, but very little in the way of breaking changes. Upgrading qcportal is recommended due to efficiency gains, but is not required.

Notable pull requests and features:

  • (PR 745) Compute manager documentation (D. Dotson @dotsdl)

  • (PR 750) Use a computed/generated column for lower-case dataset names (lname)

  • (PR 751) Some cleanups, including removing dependence of on QCPortal

  • (PR 752) Tests requiring geoip test data are now automatically skipped if not available

  • (PR 753) Improve/Fix JWT handling

  • (PR 757) Gracefully handle missing User-Agent

  • (PR 758) Requests now will be automatically retried in case of connection or networking issues

  • (PR 759) Implement functionality for checking why a record is in the waiting state

  • (PR 760) Add existing_ok=True for add_dataset

  • (PR 761) Handle duplicates and renames in qcvars

  • (PR 762) Add display of number of records in a dataset, and ability to get number of records in a dataset

  • (PR 763) reset_records() only resets errored records now

  • (PR 764) Add ability to get a list of properties computed in a dataset

  • (PR 765) Improve compile_values and related functions (J. Nash @janash)

  • (PR 768) Enable use of environment variables when specifying paths in the compute manager config

  • (PR 769) Improve the efficiency of adding large numbers of entries to a dataset

  • (PR 773) Improve manager logging of task and record information

  • (PR 774) Removed forced version checks between client and server

  • (PR 775) Add automatic batching in ds.add_entries() and ds.submit()

0.50 / 2023-09-12#

Major refactoring of everything. Too many changes to enumerate, but see docs for details.