Merge pull request #199 from JuDFTteam/release-0.12

🚀 Release `0.12`

.github/workflows/cd.yml

@@ -31,13 +31,13 @@ jobs:
     - uses: actions/checkout@v3
 
     - name: Set up Python 3.10
-      uses: actions/setup-python@v4.0.0
+      uses: actions/setup-python@v4.2.0
       with:
         python-version: '3.10'
 
     - name: Cache python dependencies
       id: cache-pip
-      uses: actions/cache@v3.0.4
+      uses: actions/cache@v3.0.6
       with:
         path: ~/.cache/pip
         key: pip-docs-${{ hashFiles('**/pyproject.toml') }}
@@ -82,15 +82,15 @@ jobs:
 
     - name: Cache python dependencies
       id: cache-pip
-      uses: actions/cache@v3.0.4
+      uses: actions/cache@v3.0.6
       with:
         path: ~/.cache/pip
         key: pip-pre-commit-${{ hashFiles('**/pyproject.toml') }}
         restore-keys: |
           pip-pre-commit-
 
     - name: Set up Python 3.8
-      uses: actions/setup-python@v4.0.0
+      uses: actions/setup-python@v4.2.0
       with:
         python-version: 3.8
 
@@ -110,8 +110,13 @@ jobs:
 
     strategy:
       matrix:
-        python-version: ['3.10','3.9', '3.8', '3.7']
+        python-version: ['3.10','3.9', '3.8']
         experimental: [false]
+        pytest-cmdline: ['']
+        include:
+          - python-version: '3.7'
+            experimental: false
+            pytest-cmdline: '-o addopts="--cov=masci_tools --cov=tests --cov-report xml"'
         # include:
         #   - python-version: '3.11-dev'
         #     experimental: true
@@ -125,15 +130,15 @@ jobs:
 
     - name: Cache python dependencies
       id: cache-pip
-      uses: actions/cache@v3.0.4
+      uses: actions/cache@v3.0.6
       with:
         path: ~/.cache/pip
         key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/pyproject.toml') }}
         restore-keys: |
           pip-${{ matrix.python-version }}-tests
 
     - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v4.0.0
+      uses: actions/setup-python@v4.2.0
       with:
         python-version: ${{ matrix.python-version }}
 
@@ -144,7 +149,7 @@ jobs:
         pip install pyhull
 
     - name: Run pytest
-      run: pytest
+      run: pytest ${{ matrix.pytest-cmdline }}
 
     - name: Upload code coverage report
       run: |
@@ -165,7 +170,7 @@ jobs:
     steps:
       - uses: actions/checkout@v3
       - name: Set up Python 3.7
-        uses: actions/setup-python@v4.0.0
+        uses: actions/setup-python@v4.2.0
         with:
           python-version: 3.7
       - name: Install flit

.github/workflows/ci.yml

@@ -25,13 +25,13 @@ jobs:
     - uses: actions/checkout@v3
 
     - name: Set up Python 3.10
-      uses: actions/setup-python@v4.0.0
+      uses: actions/setup-python@v4.2.0
       with:
         python-version: '3.10'
 
     - name: Cache python dependencies
       id: cache-pip
-      uses: actions/cache@v3.0.4
+      uses: actions/cache@v3.0.6
       with:
         path: ~/.cache/pip
         key: pip-docs-${{ hashFiles('**/pyproject.toml') }}
@@ -76,15 +76,15 @@ jobs:
 
     - name: Cache python dependencies
       id: cache-pip
-      uses: actions/cache@v3.0.4
+      uses: actions/cache@v3.0.6
       with:
         path: ~/.cache/pip
         key: pip-pre-commit-${{ hashFiles('**/pyproject.toml') }}
         restore-keys: |
           pip-pre-commit-
 
     - name: Set up Python 3.8
-      uses: actions/setup-python@v4.0.0
+      uses: actions/setup-python@v4.2.0
       with:
         python-version: 3.8
 
@@ -105,9 +105,13 @@ jobs:
 
     strategy:
       matrix:
-        python-version: ['3.10','3.9', '3.8', '3.7']
+        python-version: ['3.10','3.9', '3.8']
         experimental: [false]
-#         include:
+        pytest-cmdline: [""]
+        include:
+          - python-version: '3.7'
+            experimental: false
+            pytest-cmdline: '-o addopts="--cov=masci_tools --cov=tests --cov-report xml"'
 #           - python-version: '3.11-dev'
 #             experimental: true
       fail-fast: false
@@ -120,15 +124,15 @@ jobs:
 
     - name: Cache python dependencies
       id: cache-pip
-      uses: actions/cache@v3.0.4
+      uses: actions/cache@v3.0.6
       with:
         path: ~/.cache/pip
         key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/pyproject.toml') }}
         restore-keys: |
           pip-${{ matrix.python-version }}-tests
 
     - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v4.0.0
+      uses: actions/setup-python@v4.2.0
       with:
         python-version: ${{ matrix.python-version }}
 
@@ -147,7 +151,7 @@ jobs:
         pip install pyhull
 
     - name: Run pytest
-      run: pytest
+      run: pytest ${{ matrix.pytest-cmdline }}
 
     - name: Upload code coverage report
       run: |

.github/workflows/fleur-release.yml

@@ -14,7 +14,7 @@ jobs:
     - uses: actions/checkout@v3
 
     - name: Set up Python 3.8
-      uses: actions/setup-python@v4.0.0
+      uses: actions/setup-python@v4.2.0
       with:
         python-version: 3.8
 

.pre-commit-config.yaml

@@ -42,7 +42,7 @@ repos:
       ]
 
 -   repo: https://github.com/asottile/pyupgrade
-    rev: v2.34.0
+    rev: v2.37.3
     hooks:
     -   id: pyupgrade
         args: [

CHANGELOG.md

@@ -1,10 +1,32 @@
 # Changelog
 
 ## latest
-[full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.11.3...develop)
+[full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.12.0...develop)
 
 Nothing here yet
 
+## v.0.12.0
+[full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.11.3...v0.12.0)
+
+### Added
+- Added XPath evaluation functions with runtime tpye checking of the results of the expressions [[#181]](https://github.com/JuDFTteam/masci-tools/pull/181)
+- Command `masci-tools fleur-schema pull <branch>` to update/add Fleur Schema files from the iffgit more easily [[#184]](https://github.com/JuDFTteam/masci-tools/pull/184)
+- New XML setters [[#183]](https://github.com/JuDFTteam/masci-tools/pull/183):
+  - Setting XC functional explicitly + LibXC support (`set_xcfunctional`),
+  - Creating a kpoint path using `ase` (`set_kpointpath`)
+  - Creating a kpoint mesh with symmetry reduction using `spglib`. Should be equivalent to the `gamma@grid=nx,ny,nz` kpoint generator in `inpgen` (`set_kpointmesh`)
+- Added `FleurInputSchema.xsd` and `FleurOutputSchema.xsd` for the MaX6.1 release of fleur (file version `0.36`) [[#196]](https://github.com/JuDFTteam/masci-tools/pull/196)
+
+### Bugfixes
+- Add clearer error message if `None` is passed to the `convert_to_xml` functions. This would happen for example using the `set_inpchanges` function with `{'minDistance': None}` [[#182]](https://github.com/JuDFTteam/masci-tools/pull/182)
+- Fixed `masci-tools fleur-schema add` with `--from-git` flag. Previously it would still check for the existence of the Schema file locally [[#184]](https://github.com/JuDFTteam/masci-tools/pull/184)
+- `get_fleur_modes`: `gw` mode renamed to `spex` and now stores the actual integer value of the attribute [[#185]](https://github.com/JuDFTteam/masci-tools/pull/185)
+- Bugfix in `clear_xml`, when multiple XML comments are present outside the root element [[#193]](https://github.com/JuDFTteam/masci-tools/pull/193)
+- Bugfix in `reverse_xinclude`. This would previously break when reexcluding trees already containing a `relaxation` tag and would end up with two `xi:include` tags for the `relax.xml` [[#194]](https://github.com/JuDFTteam/masci-tools/pull/194)
+- Bugfix for `FleurXMLModifier`. The `task_list` property would incorrectly enter a `kwargs` key if the modifying function in question has an explicit `**kwargs` argument
+- Bugfix in matplotlib plots with placement of multiple colorbars (e.g. weighted spin-polarized bandstructure) [[#198]](https://github.com/JuDFTteam/masci-tools/pull/198)
+
+
 ## v.0.11.3
 [full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.11.2...v0.11.3)
 

codecov.yml

@@ -24,3 +24,7 @@ comment:
   layout: "header, diff"
   behavior: default
   require_changes: no
+
+ignore:
+  - "masci_tools/util/kkr_rms_tracker.py"
+  - "masci_tools/util/modifypotential.py"

docs/source/conf.py

@@ -44,7 +44,8 @@
                        'python': ('https://docs.python.org/3', None),
                        'lxml': ('https://lxml.de/apidoc/',None),
                        'h5py': ('https://docs.h5py.org/en/latest/', None),
-                       'pandas': ('http://pandas.pydata.org/pandas-docs/dev', None)}
+                       'pandas': ('http://pandas.pydata.org/pandas-docs/dev', None),
+                       'spglib': ('http://spglib.github.io/spglib', None)}
 
 myst_enable_extensions = ['colon_fence',
                           'fieldlist',

docs/source/devel_guide/index.md

@@ -5,6 +5,7 @@ This is the developers guide for masci-tools
 ```{toctree}
 :maxdepth: 3
 
+tests
 fleur_parser
 plotting
 plot_data

docs/source/devel_guide/tests.md

@@ -0,0 +1,29 @@
+(devguidetests)=
+
+
+# Test suite of masci-tools
+
+## Installation
+
+Install the package with the `testing` extra:
+
+```bash
+pip install -e .[testing]
+```
+
+## Running the tests
+
+Run `pytest` in the `tests` path of masci-tools:
+```bash
+cd tests
+pytest .
+```
+
+## Regenerating test files
+
+With some code changes an update of the reference files for the tests is required. This can be done with the `--force-regen` option:
+
+
+```bash
+pytest --force-regen .
+```

docs/source/user_guide/files/kkr_bandstruc/inputcard

@@ -0,0 +1,47 @@
+RUNOPT
+qdos    
+ALATBASIS=        4.823819747883
+BRAVAIS
+       0.000000000000        0.707106781187        0.707106781187
+       0.707106781187        0.000000000000        0.707106781187
+       0.707106781187        0.707106781187        0.000000000000
+NAEZ= 1
+CARTESIAN= True
+
+<RBASIS>
+       0.000000000000        0.000000000000        0.000000000000
+
+KSHAPE= 2
+<SHAPE>
+1
+
+NSPIN= 1
+<ZATOM>
+      29.000000000000
+
+LINIPOL= False
+HFIELD=        0.000000000000
+LMAX= 2
+BZDIVIDE= 1 1 1
+
+EMIN=       -0.092276291413
+EMAX=        1.010203373856
+TEMPR=       50.000000000000
+NPT1= 0
+NPT2= 96
+NPT3= 0
+NPOL= 0
+RCLUSTZ=        2.236067977500
+INS= 1
+RMAX=       10.000000000000
+GMAX=      100.000000000000
+
+NSTEPS= 50
+IMIX= 5
+STRMIX=        0.030000000000
+BRYMIX=        0.050000000000
+QBOUND= 1.000000e-08
+
+IEMXD= 96
+KPOIBZ= 1
+<USE_SEMI_CIRCLE_CONTOUR>= False