Merge branch 'master' of https://github.com/SCM-NV/nano-qmflows

.github/workflows/pypi.yaml

@@ -88,9 +88,6 @@ jobs:
         - ["cp310", "3.10"]
         - ["cp311", "3.11"]
         - ["cp312", "3.12"]
-        exclude:
-          - buildplat: [macos-latest, macosx_x86_64, macosx_10_14_x86_64]
-            version: ["cp312", "3.12"]
 
     steps:
       - uses: actions/checkout@v4
@@ -105,15 +102,9 @@ jobs:
           name: wheels
           path: dist
 
-      # TODO: Remove the manual h5py building once h5py 3.10 has been released with cp312 wheels
       - name: Install dependencies
         run: |
           WHL_NAME=$(python scripts/get_whl_name.py dist ${{ matrix.buildplat[2] }})
-          if [[ "${{ matrix.version[1] }}" == '3.12' ]]; then
-            sudo apt-get update
-            sudo apt-get install libhdf5-dev
-            pip install git+https://github.com/h5py/h5py@89e1e2e78d7fb167d2a67c9a8354ced6491160fe
-          fi
           pip install "$WHL_NAME"[test] --prefer-binary
 
       - name: Python info
@@ -163,6 +154,7 @@ jobs:
           - ["cp39", "python3.9"]
           - ["cp310", "python3.10"]
           - ["cp311", "python3.11"]
+          - ["cp312", "python3.12"]
 
     steps:
       - uses: actions/checkout@v4

.github/workflows/pythonapp.yml

@@ -24,7 +24,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest]
-        version: ["3.8", "3.9", "3.10", "3.11"]
+        version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
         special:
           - ["", ""]
         include:
@@ -35,7 +35,7 @@ jobs:
           - os: ubuntu-latest
             version: "3.11"
             special: ["GCC", "12"]
-          # CP2K 6.1/7.1/8.2/9.1 tests
+          # CP2K 6.1/7.1/8.2/9.1/2022.1 tests
           - os: ubuntu-latest
             version: "3.11"
             special: ["CP2K", "6.1"]
@@ -153,15 +153,9 @@ jobs:
       with:
         python-version: ${{ matrix.version }}
 
-    # TODO: Remove the manual h5py building once h5py 3.10 has been released with cp312 wheels
     - name: Install dependencies
       run: |
         WHL_NAME=$(python scripts/get_whl_name.py wheelhouse manylinux2014_x86_64)
-        if [[ "${{ matrix.version }}" == '3.12' ]]; then
-          sudo apt-get update
-          sudo apt-get install libhdf5-dev
-          pip install git+https://github.com/h5py/h5py@89e1e2e78d7fb167d2a67c9a8354ced6491160fe
-        fi
         pip install "$WHL_NAME"[test]
 
     - name: Python info

nanoqm/common.py

@@ -59,7 +59,7 @@
 _path_valence_electrons = Path(nanoqm_path[0]) / "basis" / "valence_electrons.json"
 _path_aux_fit = Path(nanoqm_path[0]) / "basis" / "aux_fit.json"
 
-with open(_path_valence_electrons, 'r') as f1, open(_path_aux_fit, 'r') as f2:
+with open(_path_valence_electrons, 'r', encoding="utf8") as f1, open(_path_aux_fit, 'r', encoding="utf8") as f2:  # noqa
     valence_electrons: "dict[str, int]" = json.load(f1)
     aux_fit: "dict[str, list[int]]" = json.load(f2)
 
@@ -395,7 +395,7 @@ def read_cell_parameters_as_array(
     """Read the cell parameters as a numpy array."""
     arr = np.loadtxt(file_cell_parameters, skiprows=1)
 
-    with open(file_cell_parameters, 'r') as f:
+    with open(file_cell_parameters, 'r', encoding="utf8") as f:
         header = f.readline()
 
     return header, arr

nanoqm/schedule/components.py

@@ -307,7 +307,7 @@ def create_point_folder(
 def split_file_geometries(path_xyz: PathLike) -> list[str]:
     """Read a set of molecular geometries in xyz format."""
     # Read Cartesian Coordinates
-    with open(path_xyz) as f:
+    with open(path_xyz, "r", encoding="utf8") as f:
         xss = iter(f.readlines())
 
     data = []

nanoqm/schedule/scheduleCP2K.py

@@ -136,7 +136,7 @@ def print_cp2k_error(path_dir: str | os.PathLike[str], prefix: str) -> str:
     err_file = next(Path(path_dir).glob(f"*{prefix}"), None)
     msg = ""
     if err_file is not None:
-        with open(err_file, 'r') as handler:
+        with open(err_file, 'r', encoding="utf8") as handler:
             err = handler.read()
         msg = f"CP2K {prefix} file:\n{err}\n"
         logger.error(msg)

nanoqm/workflows/distribute_jobs.py

@@ -27,6 +27,7 @@
 
 from __future__ import annotations
 
+import sys
 import copy
 import argparse
 import os
@@ -42,6 +43,8 @@
 from .input_validation import process_input
 from .. import _data
 
+__all__ = ["distribute_jobs"]
+
 
 def read_cmd_line() -> str:
     """Read the input file and the workflow name from the command line."""
@@ -59,8 +62,12 @@ def main() -> None:
     """Distribute the user specified by the user."""
     # command line argument
     input_file = read_cmd_line()
+    distribute_jobs(input_file)
+
 
-    with open(input_file, 'r') as f:
+def distribute_jobs(input_file: str) -> None:
+    """Distribute the user specified by the user."""
+    with open(input_file, 'r', encoding="utf8") as f:
         args = yaml.load(f, Loader=UniqueSafeLoader)
 
     # Read and process input
@@ -132,6 +139,13 @@ def distribute_computations(config: _data.Distribute, hamiltonians: bool = False
                 path_ham = f"{config.orbitals_type}_hamiltonians"
             dict_input.hamiltonians_dir = join(copy_config.scratch_path, path_ham)
 
+        # Disable keys that imply the necasity of pre-processing in the newly chunked jobs
+        # (as that's already done in this function)
+        for name in ["stride", "multiplicity"]:
+            # Attributes set to `NotImplemented` are ignored when writing the input
+            if hasattr(copy_config, name):
+                setattr(copy_config, name, NotImplemented)
+
         # Write input file
         write_input(folder_path, copy_config)
 
@@ -170,7 +184,7 @@ def write_input(folder_path: str | os.PathLike[str], original_config: _data.Dist
     }
     workflow_type = config["workflow"].lower()
     config['workflow'] = dict_distribute[workflow_type]
-    with open(file_path, "w") as f:
+    with open(file_path, "w", encoding="utf8") as f:
         yaml.dump(config, f, default_flow_style=False, allow_unicode=True)
 
 
@@ -210,7 +224,7 @@ def write_slurm_script(
     content = format_slurm_parameters(slurm_config) + python + mkdir + copy
 
     # Write the script
-    with open(join(dict_input.folder_path, "launch.sh"), 'w') as f:
+    with open(join(dict_input.folder_path, "launch.sh"), 'w', encoding="utf8") as f:
         f.write(content)
 
 
@@ -237,11 +251,12 @@ def format_slurm_parameters(slurm: _data.JobScheduler) -> str:
 
 def compute_number_of_geometries(file_name: str | os.PathLike[str]) -> int:
     """Count the number of geometries in XYZ formant in a given file."""
-    with open(file_name, 'r') as f:
+    with open(file_name, 'r', encoding="utf8") as f:
         numat = int(f.readline())
 
     cmd = f"wc -l {os.fspath(file_name)}"
-    wc = subprocess.getoutput(cmd).split()[0]
+    kwargs = {"encoding": "utf8"} if sys.version_info >= (3, 11) else {}
+    wc = subprocess.getoutput(cmd, **kwargs).split()[0]
 
     lines_per_geometry = numat + 2
 

nanoqm/workflows/initialization.py

@@ -52,7 +52,8 @@
 def initialize(config: _data.GeneralOptions) -> None:
     """Initialize all the data required to schedule the workflows."""
     with EnableFileHandler(f'{config.project_name}.log'):
-        logger.info(f"Using nano-qmflows version: {qmflows.__version__} ")
+        logger.info(f"Using qmflows version: {qmflows.__version__} ")
+        logger.info(f"Using nano-qmflows version: {__version__} ")
         logger.info(f"nano-qmflows path is: {nanoqm_path[0]}")
         logger.info(f"Working directory is: {os.path.abspath('.')}")
         logger.info(f"Data will be stored in HDF5 file: {config.path_hdf5}")
@@ -213,7 +214,7 @@ def split_trajectory(path: str | Path, nblocks: int, pathOut: str | os.PathLike[
         list of paths to the xyz geometries
 
     """
-    with open(path, 'r') as f:
+    with open(path, 'r', encoding="utf8") as f:
         # Read First line
         ls = f.readline()
         numat = int(ls.split()[0])
@@ -234,11 +235,11 @@ def split_trajectory(path: str | Path, nblocks: int, pathOut: str | os.PathLike[
     # Path where the splitted xyz files are written
     prefix = join(pathOut, 'chunk_xyz_')
     cmd = f'split -a 1 -l {lines_per_block} {path} {prefix}'
-    output = Popen(cmd, stdin=PIPE, stdout=PIPE, stderr=PIPE, shell=True)
+    output = Popen(cmd, stdin=PIPE, stdout=PIPE, stderr=PIPE, shell=True, encoding="utf8")
     rs = output.communicate()
     err = rs[1]
     if err:
-        raise RuntimeError(f"Submission Errors: {err.decode()}")
+        raise RuntimeError(f"Submission Errors: {err}")
     else:
         return fnmatch.filter(os.listdir(), "chunk_xyz_?")
 

nanoqm/workflows/input_validation.py

@@ -94,14 +94,14 @@ def process_input(input_file: PathLike, workflow_name: str) -> _data.GeneralOpti
     """
     schema = schema_workflows[workflow_name]
 
-    with open(input_file, 'r') as f:
+    with open(input_file, 'r', encoding="utf8") as f:
         dict_input = yaml.load(f.read(), Loader=UniqueSafeLoader)
 
     try:
         d = schema.validate(dict_input)
         return InputSanitizer(d).sanitize()
     except SchemaError as e:
-        msg = f"There was an error in the input yaml provided:\n{e}"
+        msg = f"There was an error in the provided {workflow_name!r} input yaml:\n{e}"
         logger.warning(msg)
         raise
 
@@ -317,5 +317,5 @@ def add_mo_index_range(self) -> None:
     def print_final_input(self) -> None:
         """Print the input after post-processing."""
         xs = self.user_input.asdict()
-        with open("input_parameters.yml", "w") as f:
+        with open("input_parameters.yml", "w", encoding="utf8") as f:
             yaml.dump(xs, f, indent=4)

nanoqm/workflows/run_workflow.py

@@ -49,7 +49,7 @@ def main() -> None:
     """Parse the command line arguments and run workflow."""
     args = parser.parse_args()
     input_file: str = args.i
-    with open(input_file, 'r') as f:
+    with open(input_file, 'r', encoding="utf8") as f:
         dict_input = yaml.load(f, Loader=UniqueSafeLoader)
     if 'workflow' not in dict_input:
         raise RuntimeError(

nanoqm/workflows/schemas.py

@@ -132,10 +132,10 @@ def validate(self, data: Any, **kwargs: Any) -> Any:
     Optional("potential_file_name", default=None): Use(_parse_filenames),
 
     # Name(s) of the exchange part of the DFT functional`
-    Optional("functional_x", default=None): str,
+    Optional("functional_x", default=None): Or(str, None),
 
     # Name(s) of the correlation part of the DFT functional`
-    Optional("functional_c", default=None): str,
+    Optional("functional_c", default=None): Or(str, None),
 
     # Settings describing the input of the quantum package
     "cp2k_settings_main": Use(Settings),

scripts/pyxaid/iconds_excess_energy.py

@@ -57,7 +57,7 @@ def main(path_output: str, nstates: int, iconds: list[int], excess: float, delta
     for i in range(len(iconds)):
         t += f' {iconds[i]}           {indexes[i][0] + 1}\n'
 
-    with open('initial_conditions.out', 'w') as f:
+    with open('initial_conditions.out', 'w', encoding="utf8") as f:
         f.write(t)
 
 

scripts/qmflows/coordination_ldos.py

@@ -78,7 +78,7 @@ def store_optimized_molecule(optimized_geometry: Molecule, name: str, path_resul
     path_geometry = f"{path_results}/{name}"
     if not os.path.exists(path_geometry):
         os.mkdir(path_geometry)
-    with open(f"{path_geometry}/{name}_OPT.xyz", 'w') as f:
+    with open(f"{path_geometry}/{name}_OPT.xyz", 'w', encoding="utf8") as f:
         optimized_geometry.writexyz(f)
 
 
@@ -141,7 +141,7 @@ def store_coordination(coord: NestedDict, name: str, path_results: str) -> None:
         t += f'{v[0]}     {v[1]}      "list{i}"     {v[2]}\n'
 
     path_ldos = f"{path_results}/{name}"
-    with open(f"{path_ldos}/coord_lists.out", 'w') as f:
+    with open(f"{path_ldos}/coord_lists.out", 'w', encoding="utf8") as f:
         f.write(t)
 
 

scripts/qmflows/mergeHDF5.py

@@ -67,7 +67,7 @@ def main() -> None:
 
 def touch(fname: str, times: tuple[float, float] | None = None) -> None:
     """Equivalent to unix touch command"""
-    with open(fname, 'a'):
+    with open(fname, 'a', encoding="utf8"):
         os.utime(fname, times)
 
 

scripts/qmflows/plot_dos.py

@@ -31,7 +31,7 @@
 
 def readatom(filename: str) -> str:
     # In the first line in column 6, the atom is defined
-    with open(filename, 'r') as f:
+    with open(filename, 'r', encoding="utf8") as f:
         atom = f.readline().split()[6]
     return atom
 

test/test_cli.py

@@ -32,11 +32,13 @@ def test_run_workflow(mocker: MockFixture, tmp_path: Path):
 def test_run_workflow_no_workflow(mocker: MockFixture, tmp_path: Path):
     """Check that an error is raised if not workflow is provided."""
     # remove workflow keyword
-    with open(PATH_TEST / "input_fast_test_derivative_couplings.yml", 'r') as handler:
+    with open(
+        PATH_TEST / "input_fast_test_derivative_couplings.yml", 'r', encoding="utf8"
+    ) as handler:
         input = yaml.load(handler, UniqueSafeLoader)
     input.pop('workflow')
     path_input = tmp_path / "wrong_input.yml"
-    with open(path_input, 'w') as handler:
+    with open(path_input, 'w', encoding="utf8") as handler:
         yaml.dump(input, handler)
 
     with pytest.raises(RuntimeError) as info:

test/test_cpk2_error_call.py

@@ -10,7 +10,7 @@
 def test_cp2k_call_error(tmp_path: Path):
     """Check cp2k error files."""
     path_err = tmp_path / "cp2k.err"
-    with open(path_err, 'w') as handler:
+    with open(path_err, 'w', encoding="utf8") as handler:
         handler.write("Some CP2K error")
 
     with pytest.raises(RuntimeError) as info: