PySpinW implementation (#143)

* Initial test of pySpinW

* Initial test of pySpinW

* Delete SpinW_2023a.ctf

* Update versions

* Modify build

* Update build_pyspinw.yml

* Update build_ctf.m

* Update build_pyspinw.yml

* Update build_pyspinw.yml

Remove R2020a, R2020b as too old

* Update build_pyspinw.yml

Try to fix upload

* Update build_pyspinw.yml

Try full build script

* Adapt package init

* Update build_pyspinw.yml

Add  ctf directory as it was removed

* Update build_pyspinw.yml

Fix depreciation warning

* Update test_spinw.py

* Fix license, init and an example

* Update test_spinw.py

* Update build_pyspinw.yml

* Create release_notes.md

* Update build_pyspinw.yml

Add Tag from version

* Try to build mex

* Update build_pyspinw.yml

* Update build_pyspinw.yml

* Update build_pyspinw.yml

* Modify remove and find

* Update build_pyspinw.yml

* Update pyproject.toml

* Update build_pyspinw.yml

* Some pre-release optimisations

* Update build_pyspinw.yml

* Reverting back to manual removal of old mex files

The find command does not seem to be working on windows, even with a bash shell

* Update pyproject.toml

* Add version synchronisation

* Fix flaky test by specifying seed

* Update build_pyspinw.yml

+sw_tests/+unit_tests/unittest_spinw_optmagk.m

@@ -55,7 +55,7 @@ function test_wrong_shape_kbase_raises_error(testCase)
         function test_fm_chain_optk(testCase)
             testCase.swobj.addmatrix('label', 'J1', 'value', -1);
             testCase.swobj.addcoupling('mat', 'J1', 'bond', 1);
-            out = testCase.swobj.optmagk;
+            out = testCase.swobj.optmagk('seed', 1);
             out.stat = rmfield(out.stat, 'nFunEvals');
 
             expected_mag_str = testCase.default_mag_str;

.github/workflows/build_pyspinw.yml

@@ -0,0 +1,118 @@
+name: pySpinW
+
+on: [push, workflow_dispatch]
+
+jobs:
+  compile_mex:
+    strategy:
+      matrix:
+        os: [ubuntu-latest, windows-latest, macos-latest]
+        matlab_version: [latest]
+        include:
+          - os: macos-latest
+            INSTALL_DEPS: brew install llvm libomp
+      fail-fast: true
+    runs-on: ${{ matrix.os }}
+    steps:
+      - name: Check out SpinW
+        uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
+      - name: Set up MATLAB
+        uses: matlab-actions/setup-matlab@v1 # v1.1.0 required for Windows/MacOS support
+        with:
+          release: ${{ matrix.matlab_version }}
+
+      - name: Remove old mex # This is due to find not working :-/ # find ${{ github.workspace }} -name "*.mex*" -type f -delete
+        run: |
+          rm external/chol_omp/chol_omp.mexa64
+          rm external/chol_omp/chol_omp.mexmaci64
+          rm external/chol_omp/chol_omp.mexw64
+          rm external/eig_omp/eig_omp.mexa64
+          rm external/eig_omp/eig_omp.mexmaci64
+          rm external/eig_omp/eig_omp.mexw64
+          rm external/mtimesx/sw_mtimesx.mexa64
+          rm external/mtimesx/sw_mtimesx.mexmaci64
+          rm external/mtimesx/sw_mtimesx.mexw64
+      - name: Run MEXing
+        uses: matlab-actions/run-command@v1
+        with:
+          command: "addpath(genpath('swfiles')); addpath(genpath('external')); sw_mex('compile', true, 'test', false, 'swtest', false);"
+      - name: Upload MEX results
+        uses: actions/upload-artifact@v3
+        with:
+          name: MEX
+          path: ${{ github.workspace }}/external/**/*.mex*
+
+  build_ctfs:
+    needs: compile_mex
+    strategy:
+      matrix:
+        matlab_version: [R2021a, R2021b, R2022a, R2022b, R2023a]
+    runs-on: self-hosted
+    steps:
+      - name: Check out SpinW
+        uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
+      - name: Download MEX artifacts
+        uses: actions/download-artifact@v3
+        with:
+          name: MEX
+          path: ${{ github.workspace }}/external
+      - name: Build ctf
+        run: |
+          cd python
+          /Applications/MATLAB_${{ matrix.matlab_version }}.app/bin/matlab -nodisplay -r "build_ctf; exit"
+      - name: Upload CTF results
+        uses: actions/upload-artifact@v3
+        with:
+          name: CTF
+          path: ${{ github.workspace }}/python/ctf/*.ctf
+
+  build_wheel:
+    runs-on: ubuntu-latest
+    needs: build_ctfs
+    permissions:
+      contents: write
+    steps:
+      - name: Checkout SpinW
+        uses: actions/checkout@v3    
+      - name: Download CTF artifacts
+        uses: actions/download-artifact@v3
+        with:
+          name: CTF
+          path: python/ctf
+      - name: Set up Python environment
+        uses: actions/setup-python@v4
+        with:
+            python-version: 3.8
+      - name: Move files
+        run: |
+          cd python
+          echo "PYSPINW_VERSION=$( cat pyproject.toml | grep "version = \"" | awk -F'"' '$0=$2' | sed 's/ //g' )" >> $GITHUB_ENV
+          mkdir pyspinw/ctfs
+          mv ctf/*.ctf pyspinw/ctfs
+      - name: Update Versions
+        if: startsWith(github.ref, 'refs/tags/v')
+        run: |
+          pip install poetry
+          cd ${{ github.workspace }}/python
+          poetry version $(git describe --tags --abbrev=0)
+      - name: Build Wheel
+        run: |
+          cd ${{ github.workspace }}/python
+          python -m pip wheel --no-deps --wheel-dir build .
+      - name: Create wheel artifact
+        uses: actions/upload-artifact@v3
+        with:
+          name: pySpinW Wheel
+          path: ${{ github.workspace }}/python/build/*.whl        
+      - uses: ncipollo/release-action@v1
+        if: startsWith(github.ref, 'refs/tags/v')
+        with:
+          artifacts: ${{ github.workspace }}/python/build/*.whl
+          prerelease: true
+          replacesArtifacts: true
+          name: "pySpinW"
+          bodyFile: ${{ github.workspace }}/python/release_notes.md

.gitignore

@@ -24,4 +24,10 @@ dev/standalone/MacOS/Source/
 *.xml
 *.rej
 
-**profile_results
+**profile_results
+python/ctf
+.idea/
+**/*.pyc
+python/ctf
+.idea/
+**/*.pyc

python/build_ctf.m

@@ -0,0 +1,16 @@
+out_dir = 'ctf';
+VERSION = version('-release');
+package_name = ['SpinW_', VERSION];
+full_package = ['SpinW_', VERSION, '.ctf'];
+
+opts = compiler.build.ProductionServerArchiveOptions( ...
+    ['matlab', filesep, 'call.m'], ...
+    'ArchiveName', package_name, ...
+    'OutputDir', out_dir, ...
+    'AutoDetectDataFiles', 'on', ...
+    'AdditionalFiles', { ...
+    ['..', filesep, 'swfiles'], ...
+    ['..', filesep, 'external'], ...
+    ['..', filesep, 'dat_files']});
+
+compiler.build.productionServerArchive(opts);

python/matlab/call.m

@@ -0,0 +1,164 @@
+function [varargout] = call(name, varargin)
+    if strcmp(name, '_call_python')
+        varargout = call_python_m(varargin{:});
+        return
+    end
+    resultsize = nargout;
+    try
+        maxresultsize = nargout(name);
+        if maxresultsize == -1
+            maxresultsize = resultsize;
+        end
+    catch
+        maxresultsize = resultsize;
+    end
+    if resultsize > maxresultsize
+        resultsize = maxresultsize;
+    end
+    if nargin == 1
+        args = {};
+    else
+        args = varargin;
+    end
+    for ir = 1:numel(args)
+        args{ir} = unwrap(args{ir});
+    end
+    if resultsize > 0
+        % call the function with the given number of
+        % output arguments:
+        varargout = cell(resultsize, 1);
+        try
+            [varargout{:}] = feval(name, args{:});
+        catch err
+            if (strcmp(err.identifier,'MATLAB:unassignedOutputs'))
+                varargout = eval_ans(name, args);
+            else
+                rethrow(err);
+            end
+        end
+    else
+        varargout = eval_ans(name, args);
+    end
+    for ir = 1:numel(varargout)
+        varargout{ir} = wrap(varargout{ir});
+    end
+end
+
+function out = unwrap(in_obj)
+    out = in_obj;
+    if isstruct(in_obj) && isfield(in_obj, 'func_ptr') && isfield(in_obj, 'converter')
+        out = @(varargin) call('_call_python', [in_obj.func_ptr, in_obj.converter], varargin{:});
+    elseif isa(in_obj, 'containers.Map') && in_obj.isKey('wrapped_oldstyle_class')
+        out = in_obj('wrapped_oldstyle_class');
+    elseif iscell(in_obj)
+        for ii = 1:numel(in_obj)
+            out{ii} = unwrap(in_obj{ii});
+        end
+    end
+end
+
+function out = wrap(obj)
+    out = obj;
+    if isobject(obj) && (isempty(metaclass(obj)) && ~isjava(obj)) || has_thin_members(obj)
+        out = containers.Map({'wrapped_oldstyle_class'}, {obj});
+    elseif iscell(obj)
+        for ii = 1:numel(obj)
+            out{ii} = wrap(obj{ii});
+        end
+    end
+end
+
+function out = has_thin_members(obj)
+% Checks whether any member of a class or struct is an old-style class
+% or is already a wrapped instance of such a class
+    out = false;
+    if isobject(obj) || isstruct(obj)
+        try
+            fn = fieldnames(obj);
+        catch
+            return;
+        end
+        for ifn = 1:numel(fn)
+            try
+                mem = subsref(obj, struct('type', '.', 'subs', fn{ifn}));
+            catch
+                continue;
+            end
+            if (isempty(metaclass(mem)) && ~isjava(mem))
+                out = true;
+                break;
+            end
+        end
+    end
+end
+
+function results = eval_ans(name, args)
+    % try to get output from ans:
+    clear('ans');
+    feval(name, args{:});
+    try
+        results = {ans};
+    catch err
+        results = {[]};
+    end
+end
+
+function [n, undetermined] = getArgOut(name, parent)
+    undertermined = false;
+    if isstring(name)
+        fun = str2func(name);
+        try
+            n = nargout(fun);
+        catch % nargout fails if fun is a method:
+            try
+                n = nargout(name);
+            catch
+                n = 1;
+                undetermined = true;
+            end
+        end
+    else
+        n = 1;
+        undetermined = true;
+    end
+end
+
+function out = call_python_m(varargin)
+    % Convert row vectors to column vectors for better conversion to numpy
+    for ii = 1:numel(varargin)
+        if size(varargin{ii}, 1) == 1
+            varargin{ii} = varargin{ii}';
+        end
+    end
+    fun_name = varargin{1};
+    [kw_args, remaining_args] = get_kw_args(varargin(2:end));
+    if ~isempty(kw_args)
+        remaining_args = [remaining_args {struct('pyHorace_pyKwArgs', 1, kw_args{:})}];
+    end
+    out = call_python(fun_name, remaining_args{:});
+    if ~iscell(out)
+        out = {out};
+    end
+end
+
+function [kw_args, remaining_args] = get_kw_args(args)
+    % Finds the keyword arguments (string, val) pairs, assuming that they always at the end (last 2n items)
+    first_kwarg_id = numel(args) + 1;
+    for ii = (numel(args)-1):-2:1
+        if ischar(args{ii}); args{ii} = string(args{ii}(:)'); end
+        if isstring(args{ii}) && ...
+            strcmp(regexp(args{ii}, '^[A-Za-z_][A-Za-z0-9_]*', 'match'), args{ii})
+            % Python identifiers must start with a letter or _ and can contain charaters, numbers or _
+            first_kwarg_id = ii;
+        else
+            break;
+        end
+    end
+    if first_kwarg_id < numel(args)
+        kw_args = args(first_kwarg_id:end);
+        remaining_args = args(1:(first_kwarg_id-1));
+    else
+        kw_args = {};
+        remaining_args = args;
+    end
+end