RELEASE v0.2.0

.github/workflows/build_python.yml

@@ -7,8 +7,6 @@ on:
   pull_request:
     branches: [main]
     types: [opened, reopened, synchronize]
-  release:
-    types: [published]
   workflow_dispatch:
 
 concurrency :
@@ -31,9 +29,13 @@ jobs:
       - uses: mamba-org/setup-micromamba@v1
         with:
           cache-downloads: true
+      - name: Tag if release
+        if: contains(github.event.pull_request.title, 'RELEASE')
+        run: |
+          git tag $(python release.py --version_check)
       - name: Build wheels
         run: |
-          $MAMBA_EXE create -n cibuildwheel python=3.12 eigen pybind11
+          $MAMBA_EXE create -n cibuildwheel python=3.12 eigen pybind11=3.0.1
           eval "$($MAMBA_EXE shell activate cibuildwheel)"
           python -m pip install cibuildwheel
           if [[ $OSTYPE == "linux-gnu" ]]

CHANGELOG.md

@@ -1,3 +1,19 @@
+### [v0.2.0](https://github.com/mducle/libmcphase/compare/v0.1.3...v0.2.0)
+
+Add `fitengy` algorithm and refactor physical properties calculations.
+Add new webassembly version (runs under Pyodide)
+
+* Refactor physical properties into a separate class inherited by `cf1ion` and `ic1ion`.
+* This allows heat capacity and magnetisation / susceptibility calculations to both classes.
+* Fix constants and units bug in physical properties calculations
+* Change behaviour of magnetisation to be consistent with McPhase and not FOCUS/Mantid
+  That is, M(H) is outputed as the component parallel to H (`M_parallel`) not the
+  mean-square of individual components.
+* Update CMakeFile and switch to using pyproject.toml and scikit-build
+* Add `fitengy` algorithm
+* Add Fabi normalised parameters and `split2range` function.
+
+
 ### [v0.1.3](https://github.com/mducle/libmcphase/compare/v0.1.2...v0.1.3)
 
 Library / dependencies update

CITATION.cff

@@ -8,7 +8,7 @@ authors:
     given-names: "Manh Duc"
     orcid: "https://orcid.org/0000-0003-3012-6053"
 title: "libmcphase"
-version: "0.1.3"
+version: "0.2.0"
 date-released: "2024-09-05"
 license: "GPL-3.0-only"
 repository: "https://github.com/mducle/libmcphase"

CMakeLists.txt

@@ -3,8 +3,8 @@ project(libMcPhase)
 
 set(CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
 set(CMAKE_MACOSX_RPATH TRUE)
-set(CMAKE_CXX_STANDARD 11)
-set(CXX_STANDARD_REQUIRED 11)
+set(CMAKE_CXX_STANDARD 14)
+set(CXX_STANDARD_REQUIRED 14)
 
 set(LIBMCPHASE_PYTHON_MODULE libmcphase)
 
@@ -36,6 +36,9 @@ if (EMSCRIPTEN)
 endif()
 
 find_package(Eigen3 REQUIRED NO_MODULE)
+if (NOT EIGEN3_INCLUDE_DIR)
+    get_target_property(EIGEN3_INCLUDE_DIR Eigen3::Eigen INTERFACE_INCLUDE_DIRECTORIES)
+endif()
 include_directories(${EIGEN3_INCLUDE_DIR})
 find_package(pybind11 CONFIG)
 

release.py

@@ -17,7 +17,7 @@ def main():
 
     if args.version_check:
         file_ver, _ = _version_check()
-        print(f'Version string "{file_ver}" in files match')
+        print(file_ver)
 
     token = args.token
     if token is None and 'GITHUB_TOKEN' in os.environ:
@@ -32,11 +32,10 @@ def main():
 
 
 def release_github(test=True, create_tag=False, token=None):
-    rv = subprocess.run([sys.executable, 'setup.py', 'version'], capture_output=True)
-    __version__ = rv.stdout.decode().split("version': '")[1].split("',")[0]
-    git_ver = 'v' + __version__
+    rv = subprocess.run(['git', 'describe', '--tags', '--dirty', '--always'], capture_output=True)
+    git_ver = rv.stdout.decode()
     file_ver, changelog = _version_check()
-    if '+' in git_ver and create_tag:
+    if ('-' in git_ver or '+' in git_ver) and create_tag:
         # Not in a release, create a new tag
         rv = subprocess.run(['git', 'tag', file_ver], capture_output=True)
         if rv.returncode != 0:
@@ -45,7 +44,7 @@ def release_github(test=True, create_tag=False, token=None):
     elif git_ver != file_ver:
         raise Exception(f'version mismatch! __version__: {git_ver}; files: {file_ver}')
 
-    desc = re.search('# \[v[0-9\.]*\]\(http.*?\)\n(.*?)# \[v[0-9\.]*\]', changelog,
+    desc = re.search(r'# \[v[0-9\.]*\]\(http.*?\)\n(.*?)# \[v[0-9\.]*\]', changelog,
                      re.DOTALL | re.MULTILINE).groups()[0].strip()
     payload = {
         "tag_name": git_ver,
@@ -62,7 +61,7 @@ def release_github(test=True, create_tag=False, token=None):
         if not upload_url:
             upload_url = _create_gh_release(payload, token)
         else:
-            upload_url = re.search('^(.*)\{\?', upload_url).groups()[0]
+            upload_url = re.search(r'^(.*)\{\?', upload_url).groups()[0]
         _upload_assets(upload_url, token)
 
 
@@ -126,7 +125,7 @@ def _version_check():
         changelog = f.read()
     with open('CITATION.cff') as f:
         citation = f.read()
-    cl_ver = re.findall('# \[(.*)\]\(http', changelog)[0]
+    cl_ver = re.findall(r'# \[(.*)\]\(http', changelog)[0]
     cit_ver = 'v' + re.findall('\nversion: "(.*)"', citation)[0]
     if cl_ver != cit_ver:
         raise Exception(f'version mismatch! CHANGELOG.md: {cl_ver}; CITATION.cff: {cit_ver}')
@@ -143,7 +142,7 @@ def _create_gh_release(payload, token):
     print(response.text)
     if response.status_code != 201:
         raise RuntimeError('Could not create release')
-    upload_url = re.search('^(.*)\{\?', json.loads(response.text)['upload_url']).groups()[0]
+    upload_url = re.search(r'^(.*)\{\?', json.loads(response.text)['upload_url']).groups()[0]
     return upload_url
 
 

src/singleion/racah.cpp

@@ -211,8 +211,8 @@ double racah::ninej(int j1, int j2, int J12, int j3, int j4, int J34, int J13, i
     double out = 0.;
 
     // Finds the allowed values of g
-    min_g = G[0]; for(g=1; g<3; g++) if(G[g]<min_g) min_g = G[g];
-    max_g = G[3]; for(g=4; g<6; g++) if(G[g]>max_g) max_g = G[g];
+    min_g = G[0]; for(g=1; g<3; g++) if(G[g]>min_g) min_g = G[g];
+    max_g = G[3]; for(g=4; g<6; g++) if(G[g]<max_g) max_g = G[g];
     for(g=min_g; g<=max_g; g++)  // g==2g, as all integers here represents twice their values (to accomodate half integral values).
         out += pow(-1.,g) * (g+1) * sixj(j1,j2,J12,J34,J,g) * sixj(j3,j4,J34,j2,g,J24) * sixj(J13,J24,J,g,j1,j3);