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Adding AFQMC tutorial (#1844)
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* adding afqmc tutorial

* moving output files to source folder

* moving output files to source folder

* removing the checkpoint files that are saved

* minor changes for imports

* formatting using yapf

* fix more formatting

* fixing spellings

* sorting

* finally fixing sorting

* finally

* checking

* checking

* cf

* sort

* checking if the script command for sorting works

* adding a new line at the end of file

* keeping the sorted list as it was

* adding a few missing ones

* running spellcheck

* manually sorting

* one more

* last one

* sorting in bash

* removing unwanted words from the spellcheck_allowlist which are used in comments in the code

* adding backticks to bypass some words from comments

---------

Co-authored-by: Sachin Pisal <spisal@nvidia.com>
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zohimchandani and sacpis committed Aug 21, 2024
1 parent 0b7034a commit 6489e8a
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Showing 12 changed files with 982 additions and 3 deletions.
1 change: 1 addition & 0 deletions .github/workflows/config/spelling_allowlist.txt
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@@ -1,4 +1,5 @@
ABI
AFQMC
API
APIs
AST
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2 changes: 1 addition & 1 deletion .github/workflows/docker_images.yml
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Expand Up @@ -778,7 +778,7 @@ jobs:
docker cp docs/notebook_validation.py cuda-quantum:"/home/cudaq/notebook_validation.py"
# In containers without GPU support, UCX does not work properly since it is configured to work with GPU-support.
# Hence, don't enforce UCX when running these tests.
docker exec cuda-quantum bash -c "python3 -m pip install pandas scipy pandas seaborn"
docker exec cuda-quantum bash -c "python3 -m pip install pandas scipy pandas seaborn 'h5py<3.11'"
(docker exec cuda-quantum bash -c "unset OMPI_MCA_pml && set -o pipefail && bash validate_container.sh | tee /tmp/validation.out") && passed=true || passed=false
docker cp cuda-quantum:"/tmp/validation.out" /tmp/validation.out
docker stop cuda-quantum
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2 changes: 1 addition & 1 deletion .github/workflows/python_wheels.yml
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Expand Up @@ -316,7 +316,7 @@ jobs:
docker run --rm -dit --name wheel-validation-examples wheel_validation:local
status_sum=0
for ex in `find docs/sphinx/examples/python -name '*.py' -not -path '*/providers/*' -not -path '*/divisive_clustering_src/*'`; do
for ex in `find docs/sphinx/examples/python -name '*.py' -not -path '*/providers/*' -not -path '*/divisive_clustering_src/*' -not -path '*/utils_ipie.py' -not -path '*/vqe_cudaq_qnp.py'`; do
file="${ex#docs/sphinx/examples/python/}"
echo "__Example ${file}:__" >> /tmp/validation.out
(docker exec wheel-validation-examples bash -c "python${{ inputs.python_version }} /tmp/examples/$file" >> /tmp/validation.out) && success=true || success=false
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2 changes: 1 addition & 1 deletion docker/test/installer/linux.Dockerfile
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Expand Up @@ -10,7 +10,7 @@ ARG base_image=redhat/ubi8:8.0
ARG base_image_mpibuild=amd64/almalinux:8

# [OpenMPI Installation]
FROM ${base_image_mpibuild} as mpibuild
FROM ${base_image_mpibuild} AS mpibuild
ARG base_image_mpibuild
SHELL ["/bin/bash", "-c"]
ARG DEBIAN_FRONTEND=noninteractive
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