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- 11 commits
- 32 files changed
- 4 contributors
Commits on Jul 25, 2024
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* bugfix in opt_driver * revert unnecessary changes * unchange dft_driver.py * delete tmp file
Configuration menu
Commits on Jul 28, 2024
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try to fix possible memory leak in libxc (#189)
* try to fix possible memory leak in libxc * unchange example * unchange example * Update libxc.py
Commits on Aug 4, 2024
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fixed a bug in rks.reset (#191)
* fixed a bug in rks.reset * fixed the bug in uks * check if _libxc is None * align xc_func fields with c structure * remove -g
Commits on Aug 7, 2024
Commits on Aug 10, 2024
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enable thermo calculation and save to h5 (#192)
* enable thermo calculation and save to h5 * revise format * correct mistake * save * update h.kernel() to one time usage * enable SMD and add e_solvent into results * set thermo to False --------- Co-authored-by: xiaojie.wu <xiaojie.wu@bytedance.com>
Commits on Aug 15, 2024
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enable SMD option in opt_driver (#196)
* enable thermo calculation and save to h5 * revise format * correct mistake * save * update h.kernel() to one time usage * enable SMD and add e_solvent into results * set thermo to False * enable SMD in geo-opt driver --------- Co-authored-by: xiaojie.wu <xiaojie.wu@bytedance.com>
Commits on Aug 24, 2024
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Cleanup opt_driver and dft_driver (#197)
* cleanup opt_driver and dft_driver * lint * lint
Commits on Aug 25, 2024
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Remove unified memory in CUDA libxc (#180)
* update benchmark markdowns * replace contract with cupy.dot in eval_rho2 * remove lprof * reduce overhead of cuda libxc * flake * Update unittest.yml * bugfix: initialize cuda config * improved nr_rks with new libxc api * improved screen_index kernel * remove counting_argsort * bugfix dimension of cderi * sync for unified memory * more sync in libxc.py * sync in __del__ * simplify screen_index * remove template for screen_index * update libxc * gpu4pyscf-libxc v0.5 * update xc.h * remove cuda.sync * remove xc_version.h * flake * remove cuda11x packages in CI * updated packages in unittest * remove unsupported unit test
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