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Docker Publish on commit enabled; readme updated
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neelravi committed Sep 13, 2024
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![Logo](https://github.com/filippi-claudia/champ/blob/main//docs/logo_small.jpg?raw=true)

[![GitHub-hosted Intel OneAPI build](https://github.com/filippi-claudia/champ/actions/workflows/github_hosted_build_champ.yml/badge.svg)](https://github.com/filippi-claudia/champ/actions/workflows/github_hosted_build_champ.yml) [![DEBUG build and testing](https://github.com/filippi-claudia/champ/actions/workflows/build_champ_debug.yml/badge.svg)](https://github.com/filippi-claudia/champ/actions/workflows/build_champ_debug.yml) [![Unit Tests](https://github.com/filippi-claudia/champ/actions/workflows/champ_unit_test.yml/badge.svg)](https://github.com/filippi-claudia/champ/actions/workflows/champ_unit_test.yml) [![TREXIO python interface](https://github.com/filippi-claudia/champ/actions/workflows/test_python.yml/badge.svg)](https://github.com/filippi-claudia/champ/actions/workflows/test_python.yml)
[![CHAMP release build with Intel](https://github.com/filippi-claudia/champ/actions/workflows/build_champ_intel.yml/badge.svg)](https://github.com/filippi-claudia/champ/actions/workflows/build_champ_intel.yml) [![CHAMP debug build with Intel and GNU](https://github.com/filippi-claudia/champ/actions/workflows/debug_champ_intel_and_gnu.yml/badge.svg)](https://github.com/filippi-claudia/champ/actions/workflows/debug_champ_intel_and_gnu.yml) [![CHAMP with QMCkl and TREXIO build with Intel](https://github.com/filippi-claudia/champ/actions/workflows/build_champ_trexio_qmckl.yml/badge.svg)](https://github.com/filippi-claudia/champ/actions/workflows/build_champ_trexio_qmckl.yml) [![Build Docker Image](https://github.com/filippi-claudia/champ/actions/workflows/docker-image.yml/badge.svg)](https://github.com/filippi-claudia/champ/actions/workflows/docker-image.yml) [![Publish Docker image](https://github.com/filippi-claudia/champ/actions/workflows/docker-publish.yml/badge.svg?branch=main)](https://github.com/filippi-claudia/champ/actions/workflows/docker-publish.yml) [![TREXIO python interface](https://github.com/filippi-claudia/champ/actions/workflows/test_python.yml/badge.svg)](https://github.com/filippi-claudia/champ/actions/workflows/test_python.yml)


![Github Issues](https://img.shields.io/github/issues/filippi-claudia/champ) ![Github Pull Requests](https://img.shields.io/github/issues-pr/filippi-claudia/champ) ![Github Last Commit](https://img.shields.io/github/last-commit/filippi-claudia/champ) [![Commit Activity](https://img.shields.io/github/commit-activity/w/filippi-claudia/champ)](https://img.shields.io/github/commit-activity/t/filippi-claudia/champ
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```bash
module purge
module load 2022
module load intel/2022a
module load intel/2022a
module load HDF5/1.12.2-iimpi-2022a
```
then set-up the build:
Expand Down Expand Up @@ -189,13 +189,13 @@ Here are a couple of recipes for commonly used computing facilities, which can b
- To build with mpiifort, load the required modules of the Intel Compiler and MPI:

```bash
module load cmake/latest
module load cmake/latest
module load compiler-rt/latest
module load debugger/latest
module load compiler/latest
module load icc/latest
module load mpi/latest
module load hdf5/latest
module load hdf5/latest
module load tbb/latest
module load dpl/latest
module load dev-utilities/latest
Expand All @@ -211,7 +211,7 @@ Here are a couple of recipes for commonly used computing facilities, which can b
cmake -H. -Bbuild \
-DCMAKE_Fortran_COMPILER=mpiifort -DENABLE_TREXIO=ON \
-DTREXIO_LIBRARY=/software/libraries/trexio/latest/lib/libtrexio.so \
-DTREXIO_INCLUDE_DIR=/software/libraries/trexio/latest/include/
-DTREXIO_INCLUDE_DIR=/software/libraries/trexio/latest/include/
```
- To disable vectorization of the code:
```
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module load compiler/latest
module load icc/latest
module load mpi/latest
module load hdf5/latest
module load hdf5/latest
module load tbb/latest
module load dpl/latest
module load dev-utilities/latest
module load mkl/latest
module load trexio/latest

cd $PWD
mpirun -np 64 champ/bin/vmc.mov1 -i input.inp -o output.out -e error
```
Expand Down

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