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Commits on Apr 23, 2025

• Optimize PBC density fitting at gamma point (#380)

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Commits on Apr 22, 2025

• Semi-numerical nlc hessian (#383)

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Commits on Apr 21, 2025

• fix bug in minao initial guess (#387)

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• Improve the efficiency of ECP gradient (#381)

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Commits on Apr 18, 2025

• LR-PCM for tddft and tddft gradient (#369)

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Commits on Apr 16, 2025

• Update MD J-engine (#384)

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Commits on Apr 10, 2025

• Copy pyscf vv10 gradient grid response over (#379)

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Commits on Apr 9, 2025

• rys_jk_general accumulate J and K matrix in shared memory (#376)

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Commits on Apr 8, 2025

• 1.4.0 release (#365)

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• Reduce local memory usage in int3c2e CUDA kernels (#366)

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Commits on Apr 7, 2025

• Various optimization for reducing memory footprint (#372)

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Commits on Apr 6, 2025

• Reduce memory footprint in ECP integrals (#377)

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Commits on Apr 4, 2025

• Reduce memory footprint in grad/rks and grad/uks (#375)

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Commits on Apr 3, 2025

• Bug fix in int1e and int1e_ip unrolled kernel (#373)

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Commits on Apr 1, 2025

• Fix diis bug, store large vectors on host memory (#368)

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Commits on Mar 27, 2025

• DIIS storage on host for large systems (#364)

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• Make PCM compatible with lowmem modes for energy and gradient calculations (#363)

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• Add ASE interface (#361)

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• TDDFT gradient (#312)

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Commits on Mar 26, 2025

• Accelerate ECP with GPU (#327)

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• Reduce C-PCM energy and gradient memory requirement (#362)

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Commits on Mar 23, 2025

• Dockerize CI workflow (#359)

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Commits on Mar 21, 2025

• Remove coeff storage (#356)

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Commits on Mar 13, 2025

• Fix multi-GPU bug for gradient and hessian calculation (#357)

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• Reduce GPU memory footprint in SCF (#352)

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Commits on Mar 11, 2025

• Multigrid GPU kernel for meta-GGA functionals (#353)

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Commits on Mar 10, 2025

• V1.3.2 (update version) (#355)

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• Release v1.3.2 (#354)

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Commits on Mar 7, 2025

• Multigrid integration for GGA functional (#342)

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Commits on Mar 6, 2025

• Ensure the dft driver work the same way as that on volcengine (#349)

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• Remove the limit of nbas in DFT (#348)

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• Compile virtual CUDA architecture for libxc (#347)

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Commits on Mar 5, 2025

• Reduce memory footprint in df-hessian for cupy.einsum (#345)

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Commits on Mar 4, 2025

• Release gpu4pyscf-libxc-v0.6 (#339)

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• Several maintenance issues (#344)

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