attempt at release

.github/workflows/release.yml

@@ -19,7 +19,13 @@ jobs:
       - uses: actions/checkout@v4
 
       - name: Install Packages
-        run: sudo apt install -y libboost-dev libeigen3-dev libxcursor-dev libxi-dev libxinerama-dev libxrandr-dev
+        run: sudo apt install -y libboost-dev libeigen3-dev
+
+      - name: Install Python Packages
+        run: pip install typing-extensions
+
+      - name: Build Libtorch
+        run: ./script/libtorch.sh
 
       - name: Build Libfftw
         run: ./script/libfftw.sh
@@ -28,13 +34,10 @@ jobs:
         run: ./script/libint.sh
 
       - name: Configure Acorn
-        run: cmake -B build -G "Unix Makefiles" -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++
+        run: cmake -B build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}}
 
       - name: Build Acorn
-        run: |
-          export CPLUS_INCLUDE_PATH="$PWD/libfftw/install/include:$PWD/libint/install/include:$CPLUS_INCLUDE_PATH"
-          export LIBRARY_PATH="$PWD/libfftw/install/lib:$PWD/libint/install/lib:$LIBRARY_PATH"
-          cmake --build build --parallel 2
+        run: cmake --build build --parallel 2
 
       - name: Rename Binaries
         run: |
@@ -47,6 +50,9 @@ jobs:
           mv bin/acorn_qdyn bin/acorn_qdyn_linux_x86-64
           mv bin/acorn_transform bin/acorn_transform_linux_x86-64
 
+      - name: Copy the Shared Libraries
+        run: cp external/lib/*.so bin/
+
       - name: Upload Artifacts
         uses: actions/upload-artifact@v4
         with:
@@ -60,48 +66,11 @@ jobs:
             bin/acorn_mp_linux_x86-64
             bin/acorn_qdyn_linux_x86-64
             bin/acorn_transform_linux_x86-64
-
-  build_windows_x86-64:
-    runs-on: windows-2022
-
-    steps:
-      - uses: actions/checkout@v4
-
-      - name: Configure Acorn
-        run: cmake -B build -G "Unix Makefiles" -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DSTATIC=ON
-
-      - name: Build Acorn
-        run: |
-          cmake --build build --parallel 2
-
-      - name: Rename Binaries
-        run: |
-          mv bin/acorn_cdyn.exe bin/acorn_cdyn_windows_x86-64.exe
-          mv bin/acorn_ci.exe bin/acorn_ci_windows_x86-64.exe
-          mv bin/acorn_expression.exe bin/acorn_expression_windows_x86-64.exe
-          mv bin/acorn_hf.exe bin/acorn_hf_windows_x86-64.exe
-          mv bin/acorn_integral.exe bin/acorn_integral_windows_x86-64.exe
-          mv bin/acorn_mp.exe bin/acorn_mp_windows_x86-64.exe
-          mv bin/acorn_qdyn.exe bin/acorn_qdyn_windows_x86-64.exe
-          mv bin/acorn_transform.exe bin/acorn_transform_windows_x86-64.exe
-
-      - name: Upload Artifacts
-        uses: actions/upload-artifact@v4
-        with:
-          name: windows
-          path: |
-            bin/acorn_cdyn_windows_x86-64.exe
-            bin/acorn_ci_windows_x86-64.exe
-            bin/acorn_expression_windows_x86-64.exe
-            bin/acorn_hf_windows_x86-64.exe
-            bin/acorn_integral_windows_x86-64.exe
-            bin/acorn_mp_windows_x86-64.exe
-            bin/acorn_qdyn_windows_x86-64.exe
-            bin/acorn_transform_windows_x86-64.exe
+            bin/*.so
 
   release:
     runs-on: ubuntu-latest
-    needs: [build_linux_x86-64, build_windows_x86-64]
+    needs: [build_linux_x86-64]
 
     steps:
       - uses: actions/checkout@v4
@@ -122,36 +91,15 @@ jobs:
           cp linux/acorn_mp_linux_x86-64 acorn_mp
           cp linux/acorn_qdyn_linux_x86-64 acorn_qdyn
           cp linux/acorn_transform_linux_x86-64 acorn_transform
+          cp linux/*.so .
 
       - name: Create x86-64 Linux Packages
         run: |
-          tar -czf acorn_linux_x86-64.tar.gz acorn_cdyn acorn_ci acorn_expression acorn_hf acorn_integral acorn_mp acorn_qdyn acorn_transform basis example script/plot.py LICENSE.md
-
-      - name: Copy x86-64 Windows Static Binaries to the Root Folder
-        run: |
-          cp windows/acorn_cdyn_windows_x86-64.exe acorn_cdyn.exe
-          cp windows/acorn_ci_windows_x86-64.exe acorn_ci.exe
-          cp windows/acorn_expression_windows_x86-64.exe acorn_expression.exe
-          cp windows/acorn_hf_windows_x86-64.exe acorn_hf.exe
-          cp windows/acorn_integral_windows_x86-64.exe acorn_integral.exe
-          cp windows/acorn_mp_windows_x86-64.exe acorn_mp.exe
-          cp windows/acorn_qdyn_windows_x86-64.exe acorn_qdyn.exe
-          cp windows/acorn_transform_windows_x86-64.exe acorn_transform.exe
-
-      - name: Create x86-64 Static Windows Packages
-        run: |
-          zip -r acorn_windows_x86-64.zip acorn_cdyn.exe acorn_ci.exe acorn_expression.exe acorn_hf.exe acorn_integral.exe acorn_mp.exe acorn_qdyn.exe acorn_transform.exe basis example script/plot.py LICENSE.md
+          tar -czf acorn_linux_x86-64.tar.gz acorn_cdyn acorn_ci acorn_expression acorn_hf acorn_integral acorn_mp acorn_qdyn acorn_transform basis example script/plot.py LICENSE.md *.so
 
       - name: Release linux_x86-64 Version of Acorn
         uses: svenstaro/upload-release-action@v2
         with:
           repo_token: ${{secrets.GITHUB_TOKEN}}
           file: acorn_linux_x86-64.tar.gz
           tag: ${{github.ref}}
-
-      - name: Release windows_x86-64 Version of Acorn
-        uses: svenstaro/upload-release-action@v2
-        with:
-          repo_token: ${{secrets.GITHUB_TOKEN}}
-          file: acorn_windows_x86-64.zip
-          tag: ${{github.ref}}

CMakeLists.txt

@@ -4,9 +4,6 @@ cmake_minimum_required(VERSION 3.16)
 # project name
 project(Acorn)
 
-# include the fetch plugin
-include(FetchContent)
-
 # set the c++ standard
 set(CMAKE_CXX_STANDARD 20)
 
@@ -17,8 +14,8 @@ set(CMAKE_EXPORT_COMPILE_COMMANDS ON)
 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY "${PROJECT_SOURCE_DIR}/bin")
 
 # set the base compiler flags
-set(CMAKE_CXX_FLAGS_DEBUG "-g -pg -Og -Wall -Wextra --coverage")
-set(CMAKE_CXX_FLAGS_RELEASE "-s -O3 -flto=auto -march=native")
+set(CMAKE_CXX_FLAGS_DEBUG "-g -pg -Og -Wall -Wextra -Wl,-rpath,'$ORIGIN' --coverage")
+set(CMAKE_CXX_FLAGS_RELEASE "-s -O3 -flto=auto -march=native -Wl,-rpath,'$ORIGIN'")
 
 # include directories
 include_directories(example/diagram external/include external/include/torch/csrc/api/include include lib)
@@ -30,8 +27,8 @@ find_package(OpenMP REQUIRED)
 # find installed libraries
 find_library(LIBTORCH_CPU NAMES torch_cpu PATHS external/lib NO_DEFAULT_PATH)
 find_library(LIBTORCH NAMES torch PATHS external/lib NO_DEFAULT_PATH)
-find_library(LIBFFTW NAMES fftw3 PATHS external/lib NO_DEFAULT_PATH)
-find_library(LIBINT NAMES int2 PATHS external/lib NO_DEFAULT_PATH)
+find_library(LIBFFTW NAMES fftw PATHS external/lib NO_DEFAULT_PATH)
+find_library(LIBINT NAMES int PATHS external/lib NO_DEFAULT_PATH)
 find_library(LIBC10 NAMES c10 PATHS external/lib NO_DEFAULT_PATH)
 
 # add the base library

README.md

@@ -56,20 +56,13 @@ Below are all the important features of Acorn divided into categories. If you ar
 
 ## Compilation
 
-The software requires the [libint](https://github.com/evaleev/libint) and [fftw](https://www.fftw.org) libraries. Before compiling these libraries and proceeding with the following steps, make sure you have [eigen](https://gitlab.com/libeigen/eigen) and [boost](https://github.com/boostorg/boost) library installed. On debian-based distributions, you can do it with the following command.
+The software requires the [fftw](https://www.fftw.org), [libint](https://github.com/evaleev/libint) and [pytorch](https://github.com/pytorch/pytorch) libraries. Before compiling these libraries and proceeding with the following steps, make sure you have [eigen](https://gitlab.com/libeigen/eigen) and [boost](https://github.com/boostorg/boost) libraries installed. On debian-based distributions, you can do it with the following command.
 
 ```bash
 sudo apt install libboost-dev libeigen3-dev
 ```
 
-To compile the libraries execute `./script/libfftw.sh && ./script/libint.sh` from the project root directory. Now, we export the necessary environment variables.
-
-```bash
-export CPLUS_INCLUDE_PATH="$PWD/libfftw/install/include:$PWD/libint/install/include:$CPLUS_INCLUDE_PATH"
-export LIBRARY_PATH="$PWD/libfftw/install/lib:$PWD/libint/install/lib:$LIBRARY_PATH"
-```
-
-After this, the project configuration should finish without errors.
+To compile the libraries execute `./script/libfftw.sh && ./script/libint.sh && ./script/libtorch.sh` from the project root directory. After this, the project configuration should finish without errors.
 
 ```bash
 cmake -B build -DCMAKE_BUILD_TYPE=Release
@@ -90,6 +83,8 @@ All the examples are implemented as `example/makefile` targets. If you are in ex
 ## Credits
 
 * [argparse](https://github.com/p-ranav/argparse) - Argument Parser for Modern C++.
+* [eigen](https://gitlab.com/libeigen/eigen) - C++ template library for linear algebra: matrices, vectors, numerical solvers, and related algorithms.
 * [exprtk](https://github.com/ArashPartow/exprtk) - C++ Mathematical Expression Parsing and Evaluation Library.
-* [fftw](https://www.fftw.org) - C Subroutine Library for Computing the Discrete Fourier Transform .
+* [fftw](https://www.fftw.org) - C Subroutine Library for Computing the Discrete Fourier Transform.
 * [libint](https://github.com/evaleev/libint) - High-Performance Library for Computing Gaussian Integrals in Quantum Mechanics.
+* [pytorch](https://github.com/pytorch/pytorch) - Tensors and Dynamic neural networks in Python with strong GPU acceleration.

example/qdyn-lz.sh

@@ -45,7 +45,7 @@ QS_2="0.01*tanh(0.6*x) 0.001*exp(-x^2)   0.001*exp(-x^2)      0.001*exp(-x^2)
       0.001*exp(-x^2)  0.001*exp(-x^2)   0.001*exp(-x^2)      (-0.01)*tanh(0.6*x)"
 QS_2_DIS=3; QS_2_AIS=3; QS_2_IX=-10; QS_2_IP=15
 
-A=0.05; C=("tab:blue" "tab:orange" "tab:green" "tab:red" "tab:purple" "tab:brown"); FC=${C[0]}; I=3500; L=500; M=2000; R=1; T=100
+A=0.05; C=("tab:blue" "tab:orange" "tab:green" "tab:red" "tab:purple" "tab:brown"); FC=${C[0]}; I=3500; L=500; M=2000; R=1; T=1000
 
 for POT in TULLY_1 TULLY_2 DS_1 DS_2 TS_1 TS_2 TS_3 QS_1 QS_2; do
 # for POT in QS_1; do

script/libfftw.sh

@@ -17,3 +17,6 @@ cp -r external/libfftw/install/include external/libfftw/install/lib external/
 
 # remove redundant files
 rm -rf external/libfftw external/include/*.f external/include/*.f03 external/lib/cmake external/lib/pkgconfig
+
+# rename the library
+mv external/lib/libfftw3.a external/lib/libfftw.a

script/libint.sh

@@ -17,3 +17,6 @@ cp -r external/libint/install/include external/libint/install/lib external/
 
 # remove redundant files
 rm -rf external/libint external/lib/cmake external/lib/pkgconfig
+
+# rename the library
+mv external/lib/libint2.a external/lib/libint.a

script/libtorch.sh

@@ -12,8 +12,8 @@ cd external/libtorch && cmake -B build -DBUILD_PYTHON=OFF -DBUILD_SHARED_LIBS=ON
 # compile and install libtorch
 cd external/libtorch && cmake --build build --parallel 2 && cmake --install build && cd -
 
-# copy the compiled library
-cp -r external/libtorch/install/include external/libtorch/install/lib external/
+# remove static libraries and copy the compiled library
+rm external/libtorch/install/lib/*.a && cp -r external/libtorch/install/include external/libtorch/install/lib external/
 
 # remove redundant files
-rm -rf external/libtorch external/lib/cmake external/lib/pkgconfig external/lib/libtorch_global_deps.so external/lib/*.a
+rm -rf external/libtorch external/lib/cmake external/lib/pkgconfig external/lib/libtorch_global_deps.so