QMCPACK
[WIP] Batched converter
Please review the developer documentation on the wiki of this project that contains help and requirements.
Proposed changes
Describe what this PR changes and why. If it closes an issue, link to it here This PR introduces 2 changes:
- Support for gpu4pyscf in the PyscfToQmcpack.py code to handle Cupy changes in mf.mocoeff.
- convert4qmc generates by default batch code instead of legacy. to generate old legacy input, --legacy is needed.
What type(s) of changes does this code introduce?
Delete the items that do not apply
-
New feature
-
Documentation or build script changes
-
Other (please describe):
Does this introduce a breaking change?
- Yes
What systems has this change been tested on?
-Endymion (personal Server - AMD ROME 7503 - NVIDIA Geforce RTX 4070 Titanium Super)
Checklist
Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is simply a reminder of what we are going to look for before merging your code.
- Yes. This PR is up to date with current the current state of 'develop'
- Yes. Code added or changed in the PR has been clang-formatted
- No. This PR adds tests to cover any new code, or to catch a bug that is being fixed
- No. Documentation has been added (if appropriate)
tests need to be updated to match. unfortunately, if b3lyp is called like in most examples, DFT gives different values as the definition of B3LYP has changed in the past years and new QMC runs are needed.
Help to create tests is required @prckent @Hyeondeok-Shin
Suggesting a fast route to get this merged:
- I think you only need to update the gold files to get the converter tests passing -- QMC runs are not done. We can run spot checks once the tests are passing.
- Some testing of --legacy is needed. Probably easiest to duplicate the tests and add a set of gold files. Could do for just one test if the code paths are close enough.
