Merge pull request #232 from alchem0x2A/master

.conda/build.sh

@@ -4,7 +4,7 @@ echo Compiling sparc using ${CPU_COUNT} cores
 
 cd ./src
 make clean
-make -j ${CPU_COUNT} USE_MKL=0 USE_SCALAPACK=1
+make -j ${CPU_COUNT} USE_MKL=0 USE_SCALAPACK=1 USE_FFTW=1 USE_SOCKET=1 DEBUG_MODE=1
 
 # ls -al lib
 echo "Installing sparc into $PREFIX/bin"

.github/workflows/build-test.yml

@@ -58,3 +58,11 @@ jobs:
         unset LD_LIBRARY_PATH
         python -c "import os, re; match = re.findall(r'Tests failed: (\d+)', open('output').read()); [print('All pass'), os._exit(0)] if int(match[0]) == 0 else [print('Failed'), os._exit(1)]"
         rm -rf output
+    - name: Test socket compatibility
+      run: |
+        mpirun -n 1 sparc | tee command-socket.out || true
+        # Output from the sparc test command
+        # should contain the -socket subcommand (use regex)
+        grep "\\-socket" command-socket.out
+        
+        

ChangeLog

@@ -2,6 +2,17 @@
 -Date
 -Name
 -changes
+--------------
+Nov 18, 2024
+Name: Tian Tian, Lucas Timmerman
+Changes: (initialization.c, initialization.h, electronicGroundState.c,
+	include/isddft.h, main.c, main_socket.c, makefile, md.c, relax.c,
+	socket/*.h, socket/*.c, tests/Socket/*, CI workflow, doc)
+1. Add socket communication layer and socket submodule
+2. Unifying MLFF and DFT single point calculations to Calculate_Properties function
+3. Update CI workflow for compiling socket code
+4. Update socket mode simple tests
+5. Update documentation for socket mode
 
 --------------
 Nov 13, 2024

doc/.LaTeX/Socket.tex

@@ -0,0 +1,215 @@
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{frame}[allowframebreaks,c]{} \label{Socket}
+
+\begin{center}
+\Huge \textbf{Socket communication in SPARC}
+\end{center}
+
+\end{frame}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{frame}[allowframebreaks]{\textbf{Brief introduction}} \label{SOCKET_INTRO}
+
+  The socket communication layer allows SPARC to be controlled by a socket server that is compatible with
+  \href{https://ipi-code.org/i-pi/introduction.html}{i-PI} protocol. The SPARC source code should be compiled with the
+  \texttt{USE\_SOCKET=1} option. 
+
+  To start a SPARC program with socket interface, use either option:
+  \begin{itemize}
+  \item Option 1: Specify socket address in command line
+\begin{itemize}
+    \item To start an INET socket, use\\
+    \texttt{\$ mpirun -n 8 ./lib/sparc -socket localhost:12345 -name filename}
+
+    \item To start a UNIX socket, use\\
+    \texttt{\$ mpirun -n 8 ./lib/sparc -socket /tmp/sparc.socket:unix -name filename}
+  \end{itemize}
+
+  \item Option 2: Provide \texttt{.inpt} parameters
+
+    Visit the following pages for parameter specifications.
+    Any parameter \texttt{SPARC\_*} in the \texttt{.inpt} file
+    will overwrite the settings from command line.
+  \end{itemize}
+
+\end{frame}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{frame}[allowframebreaks]{\textbf{Output files}} \label{SOCKET_OUTPUT}
+
+  The following files will be generated in the socket mode and may slightly
+  differ from standard SPARC outputs:
+  \begin{itemize}
+  \item \texttt{.out}: All the SCF steps will be written to  \texttt{.out} file, similar to a relaxation / MD calculation.
+  \item \texttt{.static}: It is concatenated from all single point
+    steps.  In addition to normal \texttt{.static} output, the lattice
+    information are also recorded.
+ \end{itemize}
+
+\end{frame}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{frame}[allowframebreaks]{\texttt{SOCKET\_FLAG}} \label{SOCKET_FLAG}
+\vspace*{-12pt}
+\begin{columns}
+\column{0.4\linewidth}
+\begin{block}{Type}
+Integer
+\end{block}
+
+\begin{block}{Default}
+0
+\end{block}
+
+\column{0.4\linewidth}
+\begin{block}{Unit}
+No unit
+\end{block}
+
+\begin{block}{Example}
+\texttt{SOCKET\_FLAG}: 1
+\end{block}
+\end{columns}
+
+\begin{block}{Description}
+  Flag for starting the socket communication layer. It is equivalent to the \texttt{-socket} switch of command line.
+
+  Setting \texttt{SOCKET\_FLAG: 1} will disable \texttt{MD\_FLAG} and \texttt{RELAX\_FLAG}.
+
+\end{block}
+
+
+\end{frame}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{frame}[allowframebreaks]{\texttt{SOCKET\_HOST}} \label{SOCKET_HOST}
+\vspace*{-12pt}
+\begin{columns}
+\column{0.4\linewidth}
+\begin{block}{Type}
+String
+\end{block}
+
+\begin{block}{Default}
+localhost
+\end{block}
+
+\column{0.4\linewidth}
+\begin{block}{Unit}
+No unit
+\end{block}
+
+\begin{block}{Example}
+\texttt{SOCKET\_HOST}: 127.0.0.1
+\end{block}
+\end{columns}
+
+\begin{block}{Description}
+  Host name of the socket address that SPARC listens to.  If it's an
+  INET socket, it is the address of the interface.  For a UNIX socket,
+  it is the filename of the socket file
+  (e.g. \texttt{/tmp/sparc.socket}).
+\end{block}
+
+\end{frame}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{frame}[allowframebreaks]{\texttt{SOCKET\_PORT}} \label{SOCKET_PORT}
+\vspace*{-12pt}
+\begin{columns}
+\column{0.4\linewidth}
+\begin{block}{Type}
+Integer
+\end{block}
+
+\begin{block}{Default}
+None
+\end{block}
+
+\column{0.4\linewidth}
+\begin{block}{Unit}
+No unit
+\end{block}
+
+\begin{block}{Example}
+\texttt{SOCKET\_PORT}: 12345
+\end{block}
+\end{columns}
+
+\begin{block}{Description}
+  When SPARC connects to an INET socket server, it is the port number. The \texttt{SOCKET\_PORT} has no effect for a UNIX socket.
+\end{block}
+
+\end{frame}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{frame}[allowframebreaks]{\texttt{SOCKET\_INET}} \label{SOCKET_INET}
+\vspace*{-12pt}
+\begin{columns}
+\column{0.4\linewidth}
+\begin{block}{Type}
+Integer
+\end{block}
+
+\begin{block}{Default}
+None
+\end{block}
+
+\column{0.4\linewidth}
+\begin{block}{Unit}
+No unit
+\end{block}
+
+\begin{block}{Example}
+\texttt{SOCKET\_INET}: 0
+\end{block}
+\end{columns}
+
+\begin{block}{Description}
+  1 for INET socket, 0 for UNIX socket. If no set in \texttt{.inpt}
+  file, its value is determined by the \texttt{-socket address:port}
+  command line switch.
+\end{block}
+
+\end{frame}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{frame}[allowframebreaks]{\texttt{SOCKET\_MAX\_NITER}} \label{SOCKET_MAX_NITER}
+\vspace*{-12pt}
+\begin{columns}
+\column{0.4\linewidth}
+\begin{block}{Type}
+Integer
+\end{block}
+
+\begin{block}{Default}
+10000
+\end{block}
+
+\column{0.4\linewidth}
+\begin{block}{Unit}
+No unit
+\end{block}
+
+\begin{block}{Example}
+\texttt{SOCKET\_MAX\_NITER}: 10000
+\end{block}
+\end{columns}
+
+\begin{block}{Description}
+  Maximum number of ionic SCF steps in the socket mode. As a socket
+  client, SPARC will terminate after \texttt{SOCKET\_MAX\_NITER} steps
+  are called.
+\end{block}
+
+
+\end{frame}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

doc/.LaTeX/mlff/Manual_mlff.tex

@@ -0,0 +1,73 @@
+\documentclass[xcolor=dvipsnames,t]{beamer}
+%\usepackage[utf8]{inputenc}
+\usepackage{verbatim} % for comment
+\usetheme{Madrid}
+\usecolortheme{seahorse}
+\usepackage{beamerouterthemesplit}
+\usepackage[T1]{fontenc}
+
+\setbeamerfont{institute}{size=\normalsize}
+
+\title[] {SPARC - MLFF \\ {\normalsize Machine-learned force fields} \\ {\small User guide}}
+%\author{}
+%\author{Qimen Xu, Abhiraj Sharma, Phanish Suryanarayana, }
+
+\institute[]
+{
+Material Physics \& Mechanics Group \\
+PI: Phanish Suryanarayana \\
+%Main Developers: Shashikant Kumar, Abhiraj Sharma\\
+%Collaborators: J.E. Pask (LLNL)\\
+Georgia Institute of Technology \\
+\hyperlink{Contributors}{Contributors}\\
+\hyperlink{Citation}{Citation} \\
+\hyperlink{Acknowledgements}{Acknowledgements}
+}
+
+\date{}
+\setbeamertemplate{frametitle continuation}{}
+\setbeamertemplate{navigation symbols}{}
+\setbeamercolor{block title}{bg=Apricot!50,fg=black}
+%\addtobeamertemplate{block begin}{\vskip -\smallskipamount}{}
+%\addtobeamertemplate{block end}{}{\vskip -\smallskipamount}
+\addtobeamertemplate{block begin}{\vspace*{-0.6pt}}{}
+\addtobeamertemplate{block end}{}{\vspace*{-0.6pt}}
+\hypersetup{colorlinks,
+citecolor=violet,
+linkcolor=blue,
+menucolor=white, 
+anchorcolor=yellow
+filecolor=pink,  
+}
+
+
+\setbeamertemplate{footline}{
+    \hbox{%
+    \begin{beamercolorbox}[wd=\paperwidth,ht=1ex,dp=1.5ex,leftskip=2ex,rightskip=2ex]{page footer}%
+        \usebeamerfont{title in head/foot}%
+        \insertshorttitle \hfill
+            \insertsection \hfill
+        \insertframenumber{} / \inserttotalframenumber
+    \end{beamercolorbox}}%
+}
+
+\let\otp\titlepage
+\renewcommand{\titlepage}{\otp\addtocounter{framenumber}{-1}}
+
+
+%\includeonly{Introduction,Stress,MD,Optimization,Print}
+%\includeonly{Introduction}
+
+\begin{document}
+
+%\frame{\titlepage}
+
+\begin{frame}[plain]
+ \titlepage
+\end{frame}
+
+\include{Introduction}
+\include{mlff}
+
+
+\end{document}