Split bases #84
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Split bases #84
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FWIW, CLang now seems to use about 300MB of RAM per process when compiling. There are admittedly a lot more files to compile, but they each compile quickly. I verified locally that the generated files compile so I think this is r2g. |
jwaldrop107
approved these changes
Nov 22, 2024
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🚀 [bumpr] Bumped! New version:v1.1.2 Changes:v1.1.1...v1.1.2 |
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Is this pull request associated with an issue(s)?
Fixes #56.
Description
This PR changes how the basis sets are generated so that the parameters live in functions which are not only basis set specific, but are also atom specific. As an example, the STO-3G module now dispatches to these generated functions instead of containing the parameters directly. I also walked back the list of basis sets we generate files for.
TODOs
None.