final touches before merge

tjira · Dec 24, 2024 · a2d186e · a2d186e
1 parent bda8093
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diff --git a/.github/README.md b/.github/README.md
@@ -51,47 +51,26 @@ Below are all the important features of Acorn divided into categories.
 ### Quantum Mechanical Methods
 
 * Numerically Exact Adiabatic & Nonadiabatic Quantum Dynamics with Arbitrary Number of States & Dimensions
-* Restricted Hartree–Fock for Closed Shell & Generalized Hartree–Fock for Open Shell Systems
-* Møller–Plesset Perturbation Theory, Configuration Interaction & Coupled Cluster Methods
+* Restricted Hartree–Fock, Møller–Plesset Perturbation Theory & Configuration Interaction Methods
 
 ## Compilation
 
-All the libraries the program needs are included in the installation script. To install all the libraries, navigate to the project root directory and execute the following command.
+Since the software is coded in zig, you need to have the zig compiler installed on your system. You can download the latest version of the zig compiler from the [official website](https://ziglang.org/download). After you have installed the zig compiler, navigate to the project root and run the following command to compile the project.
 
 ```bash
-./script/general/library.sh SHARED 1
+zig build --release=fast --summary all
 ```
 
-You can also perform a static compilation. The number at the end is number of cores the compilation process uses. The program needs some heavy libraries so it takes some time. After the library compilation finishes, all the header files and compiled libraries can be found in the *external* directory. If you don't want to wait for the compilation process, you can also download libraries used in the latest release by running the following command.
+This will compile the project and create a binary file named `acorn` in the `zig-out/arch-os/acorn` folder, where `arch` is the architecture of your system and `os` is the operating system you are using. You can also perform tests on the project by running the following command.
 
 ```bash
-./script/general/libdown.sh SHARED
+zig build --release=fast --summary all test
 ```
 
-This command also creates the *external* directory with libraries. After you have obtained the compiled libraries, configure the project by the following command.
+If some tests fail, let me know by creating an issue. If all the tests pass, you can run the binary file using the following command.
 
 ```bash
-cmake -B build -DCMAKE_BUILD_TYPE=Release -DSTATIC=OFF
+./zig-out/arch-os/acorn
 ```
 
-And build with the following command.
-
-```bash
-cmake --build build
-```
-
-After the compilation, the bin folder will be created along with the executable.
-
-## Examples
-
-All the examples are located in `example/input` folder. To run an example Hartree-Fock calculation, execute the corresponding example file using the `acorn -i example/input/hf.json` command from the project root. Feel free to explore all the examples.
-
-## 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.
-* [json](https://github.com/nlohmann/json) - JSON for Modern C++.
-* [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.
+You should see the version of the compiler and execution time of the program. If you see this, the program is working correctly.
diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
@@ -12,153 +12,97 @@ env:
   BUILD_TYPE: Release
 
 jobs:
-  build-libs_linux-shared_x86-64:
+  build:
     runs-on: ubuntu-22.04
 
     steps:
       - uses: actions/checkout@v4
 
-      - name: Install System Packages
-        run: sudo apt install libwayland-dev libxkbcommon-dev xorg-dev
-
-      - name: Install Python Packages
-        run: pip install typing-extensions
-
-      - name: Download and Compile Libraries
-        run: ./script/general/library.sh SHARED 2
-
-      - name: Remove Redundant Files
-        run: rm -rf external/lib/cmake external/lib/pkgconfig external/lib/*.la external/include/*.f03
-
-      - name: Package the Libraries
-        run: cd external && tar -czf acorn-libs_linux-shared_x86-64.tar.gz * && cd -
-
-      - name: Upload Artifacts
-        uses: actions/upload-artifact@v4
-        with:
-          name: libs_linux-shared
-          path: external/acorn-libs_linux-shared_x86-64.tar.gz
-
-  build-libs_linux-static_x86-64:
-    runs-on: ubuntu-22.04
-
-    steps:
-      - uses: actions/checkout@v4
-
-      - name: Install System Packages
-        run: sudo apt install libwayland-dev libxkbcommon-dev xorg-dev
-
-      - name: Install Python Packages
-        run: pip install typing-extensions
-
-      - name: Download and Compile Libraries
-        run: ./script/general/library.sh STATIC 2
-
-      - name: Remove Redundant Files
-        run: rm -rf external/lib/cmake external/lib/pkgconfig external/lib/*.la external/include/*.f03
-
-      - name: Package the Libraries
-        run: cd external && tar -czf acorn-libs_linux-static_x86-64.tar.gz * && cd -
-
-      - name: Upload Artifacts
-        uses: actions/upload-artifact@v4
-        with:
-          name: libs_linux-static
-          path: external/acorn-libs_linux-static_x86-64.tar.gz
-
-  build-acorn_linux-shared_x86-64:
-    runs-on: ubuntu-22.04
-    needs: [build-libs_linux-shared_x86-64]
-
-    steps:
-      - uses: actions/checkout@v4
-
-      - name: Download Artifacts
-        uses: actions/download-artifact@v4
-
-      - name: Extract the Libraries
-        run: mkdir external && mv libs_linux-shared/acorn-libs_linux-shared_x86-64.tar.gz external/ && cd external && tar -xzf acorn-libs_linux-shared_x86-64.tar.gz && cd -
-
-      - name: Configure Acorn
-        run: cmake -B build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -DGRAPHIC=OFF -DSTATIC=OFF
+      - name: Download Zig Compiler
+        run: mkdir bin && wget -O zig.tar.xz https://ziglang.org/download/0.13.0/zig-linux-x86_64-0.13.0.tar.xz && tar -xvf zig.tar.xz && mv zig-linux*/lib zig-linux*/zig bin && rm -rf zig*
 
       - name: Build Acorn
-        run: cmake --build build --parallel 2 --verbose
+        run: ./bin/zig build --release=fast --summary all
 
-      - name: Upload Artifacts
-        uses: actions/upload-artifact@v4
-        with:
-          name: linux-shared
-          path: bin/acorn
-
-  build-acorn_linux-static_x86-64:
-    runs-on: ubuntu-22.04
-    needs: [build-libs_linux-static_x86-64]
-
-    steps:
-      - uses: actions/checkout@v4
-
-      - name: Download Artifacts
-        uses: actions/download-artifact@v4
-
-      - name: Extract the Libraries
-        run: mkdir external && mv libs_linux-static/acorn-libs_linux-static_x86-64.tar.gz external/ && cd external && tar -xzf acorn-libs_linux-static_x86-64.tar.gz && cd -
-
-      - name: Configure Acorn
-        run: cmake -B build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -DGRAPHIC=OFF -DSTATIC=ON
-
-      - name: Build Acorn
-        run: cmake --build build --parallel 2 --verbose
+      - name: Rename Binaries
+        run: cd zig-out && for FOLDER in *; do mv $FOLDER/acorn $FOLDER/acorn-$FOLDER; done
 
       - name: Upload Artifacts
         uses: actions/upload-artifact@v4
         with:
-          name: linux-static
-          path: bin/acorn
+          name: acorn
+          path: |
+            zig-out/aarch64-linux/acorn-aarch64-linux
+            zig-out/aarch64-macos/acorn-aarch64-macos
+            zig-out/aarch64-windows/acorn-aarch64-windows.exe
+            zig-out/arm-linux/acorn-arm-linux
+            zig-out/riscv64-linux/acorn-riscv64-linux
+            zig-out/x86-64-linux/acorn-x86-64-linux
+            zig-out/x86-64-macos/acorn-x86-64-macos
+            zig-out/x86-64-windows/acorn-x86-64-windows.exe
 
   release:
     runs-on: ubuntu-latest
-    needs: [build-acorn_linux-shared_x86-64, build-acorn_linux-static_x86-64]
+    needs: [build]
 
     steps:
       - uses: actions/checkout@v4
 
       - name: Download Artifacts
         uses: actions/download-artifact@v4
 
-      - name: Remove Redundant Scripts
-        run: rm basis/update.sh example/molecule/generate.sh
+      - name: Release aarch64-linux Version of Acorn
+        uses: svenstaro/upload-release-action@v2
+        with:
+          repo_token: ${{secrets.GITHUB_TOKEN}}
+          file: acorn/acorn-aarch64-linux
+          tag: ${{github.ref}}
+
+      - name: Release aarch64-macos Version of Acorn
+        uses: svenstaro/upload-release-action@v2
+        with:
+          repo_token: ${{secrets.GITHUB_TOKEN}}
+          file: acorn/acorn-aarch64-macos
+          tag: ${{github.ref}}
 
-      - name: Create x86-64 Linux Shared Packages
-        run: cp linux-shared/acorn . && tar -czf acorn_linux-shared_x86-64.tar.gz acorn basis example script/plot LICENSE.md
+      - name: Release aarch64-windows Version of Acorn
+        uses: svenstaro/upload-release-action@v2
+        with:
+          repo_token: ${{secrets.GITHUB_TOKEN}}
+          file: acorn/acorn-aarch64-windows.exe
+          tag: ${{github.ref}}
 
-      - name: Create x86-64 Linux Static Packages
-        run: cp linux-static/acorn . && tar -czf acorn_linux-static_x86-64.tar.gz acorn basis example script/plot LICENSE.md
+      - name: Release arm-linux Version of Acorn
+        uses: svenstaro/upload-release-action@v2
+        with:
+          repo_token: ${{secrets.GITHUB_TOKEN}}
+          file: acorn/acorn-arm-linux
+          tag: ${{github.ref}}
 
-      - name: Release linux-shared_x86-64 Version of Acorn
+      - name: Release riscv64-linux Version of Acorn
         uses: svenstaro/upload-release-action@v2
         with:
           repo_token: ${{secrets.GITHUB_TOKEN}}
-          file: acorn_linux-shared_x86-64.tar.gz
+          file: acorn/acorn-riscv64-linux
           tag: ${{github.ref}}
 
-      - name: Release linux-static_x86-64 Version of Acorn
+      - name: Release x86-64-linux Version of Acorn
         uses: svenstaro/upload-release-action@v2
         with:
           repo_token: ${{secrets.GITHUB_TOKEN}}
-          file: acorn_linux-static_x86-64.tar.gz
+          file: acorn/acorn-x86-64-linux
           tag: ${{github.ref}}
 
-      - name: Release linux-shared_x86-64 Version of Acorn Libraries
+      - name: Release x86-64-macos Version of Acorn
         uses: svenstaro/upload-release-action@v2
         with:
           repo_token: ${{secrets.GITHUB_TOKEN}}
-          file: libs_linux-shared/acorn-libs_linux-shared_x86-64.tar.gz
+          file: acorn/acorn-x86-64-macos
           tag: ${{github.ref}}
 
-      - name: Release linux-static_x86-64 Version of Acorn Libraries
+      - name: Release x86-64-windows Version of Acorn
         uses: svenstaro/upload-release-action@v2
         with:
           repo_token: ${{secrets.GITHUB_TOKEN}}
-          file: libs_linux-static/acorn-libs_linux-static_x86-64.tar.gz
+          file: acorn/acorn-x86-64-windows.exe
           tag: ${{github.ref}}
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -8,59 +8,18 @@ on:
 permissions:
   contents: write
 
-env:
-  BUILD_TYPE: Debug
-
 jobs:
-  build-libs_linux-shared_x86-64:
-    runs-on: ubuntu-22.04
-
-    steps:
-      - uses: actions/checkout@v4
-
-      - name: Install System Packages
-        run: sudo apt install libwayland-dev libxkbcommon-dev xorg-dev
-
-      - name: Install Python Packages
-        run: pip install typing-extensions
-
-      - name: Download and Compile Libraries
-        run: ./script/general/library.sh SHARED 2
-
-      - name: Remove Redundant Files
-        run: rm -rf external/lib/cmake external/lib/pkgconfig external/lib/*.la external/include/*.f03
-
-      - name: Package the Libraries
-        run: cd external && tar -czf acorn-libs_linux-shared_x86-64.tar.gz * && cd -
-
-      - name: Upload Artifacts
-        uses: actions/upload-artifact@v4
-        with:
-          name: libs_linux-shared
-          path: external/acorn-libs_linux-shared_x86-64.tar.gz
-
-  test_linux-shared_x86-64:
+  test_linux:
     runs-on: ubuntu-22.04
-    needs: [build-libs_linux-shared_x86-64]
 
     steps:
       - uses: actions/checkout@v4
 
-      - name: Download Artifacts
-        uses: actions/download-artifact@v4
-
-      - name: Extract the Libraries
-        run: mkdir external && mv libs_linux-shared/acorn-libs_linux-shared_x86-64.tar.gz external/ && cd external && tar -xzf acorn-libs_linux-shared_x86-64.tar.gz && cd -
-
-      - name: Configure Acorn
-        run: cmake -B build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -DGRAPHIC=OFF -DSTATIC=OFF
-
-      - name: Build Acorn
-        run: cmake --build build --parallel 2 --verbose
+      - name: Download Zig Compiler
+        run: mkdir bin && wget -O zig.tar.xz https://ziglang.org/download/0.13.0/zig-linux-x86_64-0.13.0.tar.xz && tar -xvf zig.tar.xz && mv zig-linux*/lib zig-linux*/zig bin && rm -rf zig*
 
       - name: Run Tests
-        working-directory: build
-        run: ctest --verbose
+        run: ./bin/zig build --release=fast --summary all test
 
       - name: Upload Coverage Reports
         uses: codecov/codecov-action@v4.0.1

diff --git a/build.zig b/build.zig
@@ -2,6 +2,8 @@ const std = @import("std");
 
 const targets: []const std.Target.Query = &.{
     .{.os_tag = .linux  , .cpu_arch = .aarch64},
+    .{.os_tag = .linux  , .cpu_arch = .arm    },
+    .{.os_tag = .linux  , .cpu_arch = .riscv64},
     .{.os_tag = .linux  , .cpu_arch = .x86_64 },
     .{.os_tag = .windows, .cpu_arch = .aarch64},
     .{.os_tag = .windows, .cpu_arch = .x86_64 },
@@ -14,7 +16,7 @@ pub fn build(builder: *std.Build) !void {
 
     for (targets) |target| {
 
-        const executable = builder.addExecutable(.{
+        const main_executable = builder.addExecutable(.{
             .name = "acorn",
             .optimize = optimize,
             .root_source_file = builder.path("src/main.zig"),
@@ -23,17 +25,14 @@ pub fn build(builder: *std.Build) !void {
             .target = builder.resolveTargetQuery(target)
         });
 
-        const output = builder.addInstallArtifact(executable, .{
+        const output = builder.addInstallArtifact(main_executable, .{
             .dest_dir = .{.override = .{.custom = try target.zigTriple(builder.allocator)}}
         });
 
         builder.getInstallStep().dependOn(&output.step);
     }
 
-    const test_filters = builder.option([]const []const u8, "test", "Select only specific tests") orelse &[0][]const u8{};
-
     const test_executable = builder.addTest(.{
-        .filters = test_filters,
         .optimize = optimize,
         .root_source_file = builder.path("test/main.zig"),
         .single_threaded = true,

diff --git a/example/diagram/mbpt2.txt b/example/diagram/mbpt2.txt
diff --git a/example/diagram/mbpt3.txt b/example/diagram/mbpt3.txt