Enable dd-solvated TDSCF #2967
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Enable dd-solvated TDSCF #2967
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5 tasks
maxscheurer
approved these changes
May 23, 2023
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I don't really see if the CI failures are related to my changes. @loriab Any ideas? |
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The problems are unrelated to this PR. Rebase and push, and the problems will be fixed. (Psi's "grab the latest pydantic" will use an updated pydantic, which won't raise the error.) I'll review this PR later today, since I know the TDSCF code the best, nowadays. |
JonathonMisiewicz
approved these changes
May 24, 2023
| can only be used for energy calculations with SCF | ||
| wavefunctions. All ERI algorithms (``PK``, ``OUT_OF_CORE``, ``DIRECT``, ``DF``, | ||
| ``CD``) are supported. | ||
| .. note:: At present PCM can only be used for energy calculations with SCF |
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| .. note:: At present PCM can only be used for energy calculations with SCF | |
| .. note:: At present, PCM can only be used for energy calculations with SCF |
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The Win failures are the pydantic 1.10.7 + typing extensions 4.6 we were seeing yesterday. It should have cleared up, some I'm retriggering one to check. |
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Thanks @JonathonMisiewicz and @loriab ! |
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Description
Extends DDX interface to support SCF response and TDSCF.
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