Merge branch 'develop' into remove_H2

.github/pull_request_template.md

@@ -15,7 +15,7 @@ _Delete the items that do not apply_
 - Refactoring (no functional changes, no api changes)
 - Build related changes
 - Testing changes (e.g. new unit/integration/performance tests)
-- Documentation changes
+- Documentation or build script changes
 - Other (please describe):
 
 ### Does this introduce a breaking change?

CODE_OF_CONDUCT.md

@@ -0,0 +1,134 @@
+
+# Contributor Covenant Code of Conduct
+
+## Our Pledge
+
+We as members, contributors, and leaders pledge to make participation in our
+community a harassment-free experience for everyone, regardless of age, body
+size, visible or invisible disability, ethnicity, sex characteristics, gender
+identity and expression, level of experience, education, socio-economic status,
+nationality, personal appearance, race, caste, color, religion, or sexual
+identity and orientation.
+
+We pledge to act and interact in ways that contribute to an open, welcoming,
+diverse, inclusive, and healthy community.
+
+## Our Standards
+
+Examples of behavior that contributes to a positive environment for our
+community include:
+
+* Demonstrating empathy and kindness toward other people
+* Being respectful of differing opinions, viewpoints, and experiences
+* Giving and gracefully accepting constructive feedback
+* Accepting responsibility and apologizing to those affected by our mistakes,
+  and learning from the experience
+* Focusing on what is best not just for us as individuals, but for the overall
+  community
+
+Examples of unacceptable behavior include:
+
+* The use of sexualized language or imagery, and sexual attention or advances of
+  any kind
+* Trolling, insulting or derogatory comments, and personal or political attacks
+* Public or private harassment
+* Publishing others' private information, such as a physical or email address,
+  without their explicit permission
+* Other conduct which could reasonably be considered inappropriate in a
+  professional setting
+
+## Enforcement Responsibilities
+
+Community leaders are responsible for clarifying and enforcing our standards of
+acceptable behavior and will take appropriate and fair corrective action in
+response to any behavior that they deem inappropriate, threatening, offensive,
+or harmful.
+
+Community leaders have the right and responsibility to remove, edit, or reject
+comments, commits, code, wiki edits, issues, and other contributions that are
+not aligned to this Code of Conduct, and will communicate reasons for moderation
+decisions when appropriate.
+
+## Scope
+
+This Code of Conduct applies within all community spaces, and also applies when
+an individual is officially representing the community in public spaces.
+Examples of representing our community include using an official email address,
+posting via an official social media account, or acting as an appointed
+representative at an online or offline event.
+
+## Enforcement
+
+Instances of abusive, harassing, or otherwise unacceptable behavior may be
+reported to the community leaders responsible for enforcement at
+kentpr at ornl dot gov and brenda_rubenstein at brown dot edu.
+All complaints will be reviewed and investigated promptly and fairly.
+
+All community leaders are obligated to respect the privacy and security of the
+reporter of any incident.
+
+## Enforcement Guidelines
+
+Community leaders will follow these Community Impact Guidelines in determining
+the consequences for any action they deem in violation of this Code of Conduct:
+
+### 1. Correction
+
+**Community Impact**: Use of inappropriate language or other behavior deemed
+unprofessional or unwelcome in the community.
+
+**Consequence**: A private, written warning from community leaders, providing
+clarity around the nature of the violation and an explanation of why the
+behavior was inappropriate. A public apology may be requested.
+
+### 2. Warning
+
+**Community Impact**: A violation through a single incident or series of
+actions.
+
+**Consequence**: A warning with consequences for continued behavior. No
+interaction with the people involved, including unsolicited interaction with
+those enforcing the Code of Conduct, for a specified period of time. This
+includes avoiding interactions in community spaces as well as external channels
+like social media. Violating these terms may lead to a temporary or permanent
+ban.
+
+### 3. Temporary Ban
+
+**Community Impact**: A serious violation of community standards, including
+sustained inappropriate behavior.
+
+**Consequence**: A temporary ban from any sort of interaction or public
+communication with the community for a specified period of time. No public or
+private interaction with the people involved, including unsolicited interaction
+with those enforcing the Code of Conduct, is allowed during this period.
+Violating these terms may lead to a permanent ban.
+
+### 4. Permanent Ban
+
+**Community Impact**: Demonstrating a pattern of violation of community
+standards, including sustained inappropriate behavior, harassment of an
+individual, or aggression toward or disparagement of classes of individuals.
+
+**Consequence**: A permanent ban from any sort of public interaction within the
+community.
+
+## Attribution
+
+This Code of Conduct is adapted from the [Contributor Covenant][homepage],
+version 2.1, available at
+[https://www.contributor-covenant.org/version/2/1/code_of_conduct.html][v2.1].
+
+Community Impact Guidelines were inspired by
+[Mozilla's code of conduct enforcement ladder][Mozilla CoC].
+
+For answers to common questions about this code of conduct, see the FAQ at
+[https://www.contributor-covenant.org/faq][FAQ]. Translations are available at
+[https://www.contributor-covenant.org/translations][translations].
+
+[homepage]: https://www.contributor-covenant.org
+[v2.1]: https://www.contributor-covenant.org/version/2/1/code_of_conduct.html
+[Mozilla CoC]: https://github.com/mozilla/diversity
+[FAQ]: https://www.contributor-covenant.org/faq
+[translations]: https://www.contributor-covenant.org/translations
+

config/build_alcf_aurora_icpx.sh

@@ -0,0 +1,101 @@
+#!/bin/bash
+# This recipe is intended for ALCF Sunspot https://www.alcf.anl.gov/support-center/aurora-sunspot
+# last revision: Feb 20th 2024
+#
+# How to invoke this script?
+# build_alcf_sunspot_icpx.sh # build all the variants assuming the current directory is the source directory.
+# build_alcf_sunspot_icpx.sh <source_dir> # build all the variants with a given source directory <source_dir>
+# build_alcf_sunspot_icpx.sh <source_dir> <install_dir> # build all the variants with a given source directory <source_dir> and install to <install_dir>
+
+for module_name in oneapi/release oneapi/eng-compiler
+do
+  if module is-loaded $module_name ; then module unload $module_name; fi
+done
+
+module load spack-pe-gcc cmake
+module load cray-hdf5
+module load oneapi/eng-compiler/2023.12.15.002
+module list >& module_list.txt
+
+# edit this line for your own boost header files.
+export BOOST_ROOT=/home/yeluo/opt/boost_1_80_0
+
+echo "**********************************"
+echo '$ icpx -v'
+icpx -v
+echo "**********************************"
+
+TYPE=Release
+Machine=aurora
+Compiler=icpx20231130
+
+if [[ $# -eq 0 ]]; then
+  source_folder=`pwd`
+elif [[ $# -eq 1 ]]; then
+  source_folder=$1
+else
+  source_folder=$1
+  install_folder=$2
+fi
+
+if [[ -f $source_folder/CMakeLists.txt ]]; then
+  echo Using QMCPACK source directory $source_folder
+else
+  echo "Source directory $source_folder doesn't contain CMakeLists.txt. Pass QMCPACK source directory as the first argument."
+  exit
+fi
+
+for name in offload_sycl_real_MP offload_sycl_real offload_sycl_cplx_MP offload_sycl_cplx \
+            cpu_real_MP cpu_real cpu_cplx_MP cpu_cplx
+do
+
+CMAKE_FLAGS="-DCMAKE_BUILD_TYPE=$TYPE -DMPIEXEC_PREFLAGS='--cpu-bind;depth;-d;8'"
+unset CMAKE_CXX_FLAGS
+
+if [[ $name == *"cplx"* ]]; then
+  CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_COMPLEX=ON"
+fi
+
+if [[ $name == *"_MP"* ]]; then
+  CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_MIXED_PRECISION=ON"
+fi
+
+if [[ $name == *"offload"* ]]; then
+  CMAKE_FLAGS="$CMAKE_FLAGS -DENABLE_OFFLOAD=ON"
+  CMAKE_CXX_FLAGS="-mllvm -vpo-paropt-atomic-free-reduction-slm=true"
+fi
+
+if [[ $name == *"sycl"* ]]; then
+  CMAKE_FLAGS="$CMAKE_FLAGS -DENABLE_SYCL=ON"
+fi
+
+folder=build_${Machine}_${Compiler}_${name}
+
+if [[ -v install_folder ]]; then
+  CMAKE_FLAGS="$CMAKE_FLAGS -DCMAKE_INSTALL_PREFIX=$install_folder/$folder"
+fi
+
+echo "**********************************"
+echo "folder $folder"
+echo "CMAKE_FLAGS: $CMAKE_FLAGS"
+echo "CMAKE_CXX_FLAGS: $CMAKE_CXX_FLAGS"
+echo "**********************************"
+
+mkdir $folder
+cd $folder
+
+if [ ! -f CMakeCache.txt ] ; then
+cmake $CMAKE_FLAGS -DCMAKE_CXX_FLAGS="$CMAKE_CXX_FLAGS" \
+      -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx $source_folder
+fi
+
+if [[ -v install_folder ]]; then
+  make -j16 install && chmod -R -w $install_folder/$folder
+else
+  make -j16
+fi
+
+cd ..
+
+echo
+done