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Libcint #113

Merged
merged 29 commits into from
Oct 13, 2023
Merged

Libcint #113

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fb4e143
Initial refactor on grad.py
Sep 20, 2023
cb8306e
simplified python grad code calling libcint.
Sep 20, 2023
323ad04
Adding draft for forces.
Sep 20, 2023
610d64f
work
Sep 21, 2023
93cc525
adding all integrals
Sep 21, 2023
549e9e8
Work on libcint.c
Sep 22, 2023
a5fc8f5
work on integrals.
Sep 25, 2023
9fc56f0
compile script for cpp compile; both c++ and c compiles.
Sep 25, 2023
8b8b931
Adding support for float32 through #define dtype float/double.
Sep 25, 2023
91f5ee2
All one electron integrals passing for C++, IPU_model and IPU for H2 …
Sep 29, 2023
4538635
Got ERI to pass. Next is eri_grad. After this, will have to fix a bun…
Sep 30, 2023
77175ed
Got derivative of ERI.
Sep 30, 2023
bc71a2d
Cleaning up folder and test cases.
Sep 30, 2023
575dedf
Cleaned a few things.
Sep 30, 2023
0571e79
Prettified test cases and put output in readme.
Sep 30, 2023
53c07ca
Changing name to popcint.
Sep 30, 2023
9cf216f
changing folder name
Sep 30, 2023
6c18443
Update readme.MD
AlexanderMath Sep 30, 2023
b92cbf2
Update readme.MD
AlexanderMath Sep 30, 2023
8ce74ac
Adding python suppor/test to help with tilemapping.
Oct 1, 2023
20f62ea
adding single ipu profiling to direct.sh script.
Oct 1, 2023
46a26f7
Fixed bug in script to run test cases.
Oct 1, 2023
187e308
Adding quick test case with all cpu using -skipipu. Neat for quickly …
Oct 1, 2023
c94b49d
Merge branch 'main' into libcint
Oct 1, 2023
a833f50
Update pyscf_ipu/electron_repulsion/direct.sh
AlexanderMath Oct 4, 2023
6adaf39
Merge branch 'libcint' of github.com:graphcore-research/pyscf-ipu int…
Oct 12, 2023
6909bb6
Removing fixed sizes by using InOut instead of Input. Added TODO expl…
Oct 12, 2023
2fb81a0
Fixed kinetic grad and added a todo.
Oct 12, 2023
083f762
Changed so re-use same graph for nuc/kin/ovlp (similar for grad versi…
Oct 12, 2023
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5 changes: 4 additions & 1 deletion pyscf_ipu/electron_repulsion/direct.sh
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Expand Up @@ -5,4 +5,7 @@ cc cpu_int2e_sph.cpp -shared -fpic -o gen.so -lpoplar -lpoputil -fpermissive
echo "Done compiling"
#echo "Calling from python";

TF_POPLAR_FLAGS=--show_progress_bar=true python direct.py $@
XLA_IPU_PLATFORM_DEVICE_COUNT=1 POPLAR_ENGINE_OPTIONS="{
\"autoReport.outputExecutionProfile\": \"true\",
\"autoReport.directory\": \"profs/\"
}" TF_POPLAR_FLAGS=--show_progress_bar=true python direct.py $@
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