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Releases: coltonbh/qcop

Release 0.10.2

01 Apr 22:09
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0.10.2
590cef2
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Latest

0.10.2 - 2025-04-01

Changed

  • Renamed inp_obj to input_data throughput project to standardize on the naming convention in qcio.
  • The check for Crest execution failure that looks for "FAILED" in the stdout now occur before results parsing rather than after.
  • Updated to using the new qccodec API for parsing results rather than the older qcparse functions.
  • Updated qcio dependency to >=0.14.0 since this is required for qccodec.
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Release 0.10.1

06 Mar 01:29
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0.10.1
9598581
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Release 0.10.1

0.10.1 - 2025-03-05

Changed

  • Updated exception hierarchy to use all positional arguments to facilitate pickle serialization.
  • Dropped exception .args hacking in BaseAdapter.compute() as it is no longer necessary when I pass program_output and results as arguments to super().__init(...) in QCOPBaseError.
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Release 0.10.0

05 Mar 02:09
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0.10.0
bb628ea
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Release 0.10.0

0.10.0 - 2025-03-04

Changed

  • Simplified exception hierarchy and standardized interfaces for all qcop exceptions.
  • Wrapped all external program errors, like qcparse errors, in ExternalProgramError so that we can maintain a clean interface for upstream callers, like ChemCloud, to manage exceptions.
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Release 0.9.8

01 Mar 00:58
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0.9.8
409f40b
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Release 0.9.8

0.9.8 - 2025-02-28

Added

  • try/except statement to self.program_version call inside BaseAdapter.compute() that would trigger a second exception if the original issue was the quantum chemistry program was not available on the $PATH.
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Release 0.9.7

26 Feb 01:58
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0.9.7
9c9e4c6
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Release 0.9.7

0.9.7 - 2025-02-25

Changed

  • Only add identifiers from the input structure to CREST's generated conformer and rotamers if topo: True meaning CREST prohibited topology changes.
  • Updated poetry.lock package dependencies.

Fixed

  • CREST Adapter's call to Structure.add_identifiers() need to pass kwargs and not a dictionary due to an update to the qcio API.
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Release 0.9.6

07 Feb 21:48
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0.9.6
1b899fd
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Release 0.9.6

0.9.6 - 2025-02-07

Added

  • Try/Except statement for TeraChem version parsing. If libcuda.so.1 is not found, TeraChem will not print the version string to stdout. This will no longer throw an exception and will return Could not parse version instead.
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Release 0.9.5

07 Feb 21:15
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0.9.5
2cab0d5
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Release 0.9.5

0.9.5 - 2025-02-07

Changed

  • Loosened tcpb dependency from ^0.14.1 to >=0.14.1.
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Release 0.9.4

16 Jan 02:59
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0.9.4
99d1852
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Release 0.9.4

0.9.4 - 2025-01-15

Changed

  • More flexibly defined qcparse dependency from ^0.6.4 to >=0.6.4.
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Release 0.9.3

16 Jan 02:12
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0.9.3
eba6621
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Release 0.9.3

0.9.3 - 2025-01-15

Changed

  • More flexibly defined qcio dependency from ^0.11.8 to >=0.11.8.
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Release 0.9.2

20 Dec 20:24
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0.9.2
c6625fe
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Release 0.9.2

0.9.2 - 2024-10-01

Added

  • energy, gradient, hessian, and optimization support the the CRESTAdapter.
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