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Benchmark in nightly build #295

Merged
merged 58 commits into from
Jan 7, 2025
Merged

Benchmark in nightly build #295

merged 58 commits into from
Jan 7, 2025

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wxj6000
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@wxj6000 wxj6000 commented Dec 27, 2024 •
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  • Add copy_array for copy non-contiguous cupy array between CPU and GPU or between different GPU devices.
  • Add benchmark routine in nightly build
  • Optimize memory footprint of df.hessian

wxj6000 and others added 30 commits December 19, 2024 21:39
@wxj6000
refactor hessian class
8cb5ce4
@wxj6000
Merge branch 'master' into refactor_hessian
135c7a2
@wxj6000
fixed bug in df.hessian.uhf
41c27c9
@wxj6000
update license
31418f2
@wxj6000
format code
a7103a9
@wxj6000
support h function in hessian.jk
286a3b0
@wxj6000
unit test
2e093df
@wxj6000
optimize df hessian memory usage
bb400be
@wxj6000
more accurate memory estimate for hessian
81d9a86
@wxj6000
_gen_jk -> _get_jk_ip
31cbd48
@wxj6000
with_j and with_k for hessian
4e85011
@wxj6000
memory estimate
dfc336d
@wxj6000
tested on 095 molecule
78759fc
@wxj6000
improve make_h1 in df.hessian
65b4bff
@wxj6000
Merge branch 'refactor_hessian' into benchmark_ci
fb0101c
@wxj6000
Merge branch 'master' into refactor_hessian
23d0f91
@wxj6000
bugfix
509fc6e
@wxj6000
use sorted_mol
0ae65fb
@wxj6000
update nightly build
be6cf61
@wxj6000
assert hermi==1
fa6ac93
@wxj6000
Merge branch 'refactor_hessian' of https://github.com/pyscf/gpu4pyscf …
4552a3c 
…into refactor_hessian
@wxj6000
typo in uhf.hessian
9d9ff1e
@wxj6000
inject gen_response into soscf
5c9e2e6
@wxj6000
Merge branch 'refactor_hessian' into benchmark_ci
10cbf81
@wxj6000
update tests for nightly build
53566e9
@wxj6000
disable benchmark for ci
9b7a8d5
@wxj6000
install pytest-benchmark
da30fcf
@wxj6000
change the file names of benchmark tests
0c9a0c3
@wxj6000
disable benchmark for ci
275925b
@wxj6000
test dir
e0b1eaf
@wxj6000 wxj6000 added this to the v1.3 milestone Jan 3, 2025
@wxj6000 wxj6000 marked this pull request as ready for review January 6, 2025 17:33
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wxj6000 commented Jan 6, 2025

Testing run of nightly workflow.
https://github.com/pyscf/gpu4pyscf/actions/runs/12627167847/job/35181348543

sunqm
sunqm approved these changes Jan 7, 2025
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@sunqm sunqm merged commit 49f2f56 into master Jan 7, 2025
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@sunqm sunqm deleted the benchmark_ci branch January 7, 2025 19:49
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