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commit 971e1c2 Author: T.Tian <alchem0x2a@gmail.com> Date: Wed Sep 6 13:35:52 2023 +0800 Minor change in README commit 6793e0e Author: T.Tian <alchem0x2a@gmail.com> Date: Wed Sep 6 14:05:02 2023 +0800 update changelog commit e3e77cc Author: T.Tian <alchem0x2a@gmail.com> Date: Wed Sep 6 13:46:34 2023 +0800 update manual pdf 20230906 commit 72e9f3f Author: YaphetS-jx <xjing30@gatech.edu> Date: Tue Sep 5 17:54:55 2023 -0400 1. integrate spin and spinor wave function cases for eigen solver, xc, force, stress, etc 2. clean and merge duplicate code 3. update references with 1E-5 tolerance 4. add implementation of noncollinear spin 5. change rhoTrigger defualt number 6. calculate and print magnetization of each atom 7. fix default of Nstates 8. add testsuites for noncollinear spin 9. update documentation 10. change functions for printing density and orbital commit 33420fd Author: T.Tian <alchem0x2a@gmail.com> Date: Wed Sep 6 12:57:37 2023 +0800 update changelog commit 4cf51d8 Author: T.Tian <alchem0x2a@gmail.com> Date: Wed Sep 6 11:58:20 2023 +0800 update manual pdf 20230906 commit bdbbbd5 Author: T.Tian <alchem0x2a@gmail.com> Date: Wed Sep 6 11:57:25 2023 +0800 add new documentation commit 4312f9f Author: T.Tian <alchem0x2a@gmail.com> Date: Wed Sep 6 10:55:36 2023 +0800 add installation option for conda-forge commit e46fab6 Merge: b30259c 3aab735 Author: T.Tian <alchem0x2a@gmail.com> Date: Sat Aug 19 00:38:21 2023 +0800 Merge branch 'SPARC-X:master' into master commit b30259c Author: T.Tian <alchem0x2a@gmail.com> Date: Mon Aug 14 20:54:49 2023 -0700 add copy doc commit d4fbf03 Author: T.Tian <alchem0x2a@gmail.com> Date: Mon Aug 14 08:32:00 2023 -0700 add activation scripts
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‎.conda/activate.sh

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export SPARC_PSP_PATH="${CONDA_PREFIX}/share/sparc/psps"
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export SPARC_DOC_PATH="${CONDA_PREFIX}/doc/sparc"

‎.conda/build.sh

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#!/bin/bash
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# The build script is intended to be used on the root level
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echo Compiling sparc using ${CPU_COUNT} cores
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cd ./src
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make clean
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make -j ${CPU_COUNT} USE_MKL=0 USE_SCALAPACK=1
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# ls -al lib
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echo "Installing sparc into $PREFIX/bin"
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cp ../lib/sparc $PREFIX/bin
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echo "Moving sparc psp into $PREFIX/share/sparc/psps"
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mkdir -p $PREFIX/share/sparc/psps
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cp ../psps/* $PREFIX/share/sparc/psps/
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mkdir -p $PREFIX/doc/sparc
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cp -r ../doc/ $PREFIX/doc/sparc/
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echo "Finish compiling sparc!"
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# Copy activate and deactivate scripts
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cd ../.conda/
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cp activate.sh $PREFIX/etc/conda/activate.d/activate-sparc.sh
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cp deactivate.sh $PREFIX/etc/conda/deactivate.d/deactivate-sparc.sh
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echo "Finish setting up activate / deactivate scripts"

‎.conda/deactivate.sh

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unset SPARC_PSP_PATH
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unset SPARC_DOC_PATH

‎.conda/meta.yaml

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requirements:
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target:
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- linux-64
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# - linux-aarch64
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- linux-aarch64
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host:
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- compilers
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- openmpi

‎.gitignore

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.vscode
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dev_tests/
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*~
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*#*#
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/conda/
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/doc/.LaTeX/**/*.out
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/doc/.LaTeX/**/*.aux
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/doc/.LaTeX/**/*.vrb
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/doc/.LaTeX/**/*.out
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/doc/.LaTeX/**/*.log
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/doc/.LaTeX/**/auto/
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/doc/.LaTeX/Manual.pdf*
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/doc/.LaTeX/**/*.synctex*
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/README.html

‎ChangeLog

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-Name
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-changes
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--------------
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Sep 06, 2023
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Name: Tian Tian
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Changes: (README.md, doc/)
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1. Add installation instruction for conda-forge
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2. Update the installation section in manual
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--------------
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Sep 05, 2023
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Name: Xin Jing

‎README.md

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Once compilation is done, a binary named `sparc` will be created in the `lib/` directory.
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* Option 4: Install pre-compiled `sparc` binaries distributed by `conda-forge`
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Pre-compiled `sparc` package can be installed on x86_64 or aarch64 Linux platforms using `anaconda` or `miniconda`.
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The binary is compiled with OpenBLAS and OpenMPI and flags `USE_MKL=0 USE_SCALAPACK=1 USE_FFTW=1`.
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* Step 1 (optional): create a conda environment (e.g. `sparc-env`)
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```shell
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conda create -n sparc-env
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conda activate sparc-env
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```
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* Step 2: install conda package `sparc-x`
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```shell
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conda install -c conda-forge sparc-x
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echo sparc binary is located at: $(which sparc)
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echo .psp files installed at: $SPARC_PSP_PATH
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echo SPARC doc files installed at: $SPARC_DOC_PATH
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```
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### (3) Input files:
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The required input files to run a simulation with SPARC are (with shared names)
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‎doc/.LaTeX/Introduction.tex

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\begin{frame}[allowframebreaks,fragile]{\textbf{Installation - lib}} \label{Installation:lib}
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Once compilation is done, a binary named \texttt{sparc} will be created in the \texttt{lib/} directory.
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\end{frame}
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\begin{frame}[allowframebreaks,fragile]{\textbf{Installation - Option 4}} \label{Installation:4}
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\begin{itemize}
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\item Option 4: Install pre-compiled \texttt{sparc} binaries distributed by \texttt{conda-forge}
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Pre-compiled \texttt{sparc} package can be installed on x86\_64 or
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aarch64 Linux platforms with \texttt{anaconda} or
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\texttt{miniconda} installed. The binary is compiled with
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OpenBLAS and OpenMPI using flags \texttt{USE\_MKL=0 USE\_SCALAPACK=1 USE\_FFTW=1}.
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\begin{itemize}
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\item Step 1 (optional): create a conda environment (e.g. \texttt{sparc-env})
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\begin{verbatim}
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$ conda create -n sparc-env
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$ conda activate sparc-env
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\end{verbatim}
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\item Step 2: install conda package \texttt{sparc-x}
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\begin{verbatim}
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$ conda install -c conda-forge sparc-x
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$ echo sparc binary is located at: $(which sparc)
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$ echo .psp files installed at: $SPARC_PSP_PATH
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$ echo SPARC doc files installed at: $SPARC_DOC_PATH
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\end{verbatim}
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\end{itemize}
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\end{itemize}
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\end{frame}
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\end{verbatim}
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As an example, one can run one of the tests located in `SPARC/tests/`. First go to `SPARC/tests/Example\_tests/` directory:
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\begin{verbatim}
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$ $ cd tests/Example_tests/
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$ cd tests/Example_tests/
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\end{verbatim}
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There are a few input files available. Run a DC silicon system by
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\begin{verbatim}

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