atomistics 0.2.0__tar.gz → 0.2.2__tar.gz

{atomistics-0.2.0/atomistics.egg-info → atomistics-0.2.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: atomistics
-Version: 0.2.0
+Version: 0.2.2
 Summary: Interfaces for atomistic simulation codes and workflows
 Author-email: Jan Janssen <janssen@mpie.de>
 License: BSD 3-Clause License
@@ -48,12 +48,12 @@ Classifier: Programming Language :: Python :: 3.12
 Requires-Python: <3.13,>=3.9
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: ase<=3.24.0,>=3.22.1
-Requires-Dist: numpy<=1.26.4,>=1.26.0
+Requires-Dist: ase<=3.24.0,>=3.23.0
+Requires-Dist: numpy==1.26.4
 Requires-Dist: scipy<=1.15.2,>=1.11.1
 Requires-Dist: spglib<=2.5.0,>=2.0.2
 Provides-Extra: phonopy
-Requires-Dist: phonopy<=2.37.0,>=2.20.0; extra == "phonopy"
+Requires-Dist: phonopy<=2.38.0,>=2.20.0; extra == "phonopy"
 Requires-Dist: seekpath<=2.1.0,>=1.9.0; extra == "phonopy"
 Requires-Dist: structuretoolkit<=0.0.31,>=0.0.10; extra == "phonopy"
 Provides-Extra: gpaw
@@ -62,22 +62,26 @@ Provides-Extra: lammps
 Requires-Dist: pylammpsmpi<=0.2.31,>=0.2.1; extra == "lammps"
 Requires-Dist: jinja2<=3.1.5,>=2.11.3; extra == "lammps"
 Requires-Dist: pandas<=2.2.3,>=2.0.3; extra == "lammps"
-Requires-Dist: pyiron_lammps==0.3.2; extra == "lammps"
+Requires-Dist: pyiron_lammps<=0.4.0,>=0.3.2; extra == "lammps"
 Provides-Extra: lammps-phonons
 Requires-Dist: pylammpsmpi<=0.2.31,>=0.2.1; extra == "lammps-phonons"
 Requires-Dist: jinja2<=3.1.5,>=2.11.3; extra == "lammps-phonons"
 Requires-Dist: pandas<=2.2.3,>=2.0.3; extra == "lammps-phonons"
 Requires-Dist: dynaphopy<=1.17.16,>=1.17.5; extra == "lammps-phonons"
-Requires-Dist: pyiron_lammps==0.3.2; extra == "lammps-phonons"
+Requires-Dist: pyiron_lammps<=0.4.0,>=0.3.2; extra == "lammps-phonons"
 Provides-Extra: experimental
 Requires-Dist: lxml<=5.3.1,>=4.9.1; extra == "experimental"
 Requires-Dist: mendeleev<=0.19.0,>=0.12.0; extra == "experimental"
 Requires-Dist: pandas<=2.2.3,>=2.0.3; extra == "experimental"
 Requires-Dist: requests<=2.32.3,>=2.24.0; extra == "experimental"
+Provides-Extra: sphinxdft
+Requires-Dist: sphinx-parser==0.0.1; extra == "sphinxdft"
 Provides-Extra: qe
-Requires-Dist: pwtools==1.2.3; extra == "qe"
+Requires-Dist: pwtools==1.3.0; extra == "qe"
 Provides-Extra: tqdm
 Requires-Dist: tqdm==4.67.1; extra == "tqdm"
+Provides-Extra: vasp
+Requires-Dist: pyiron_vasp==0.2.4; extra == "vasp"
 
 # atomistics
 [![Pipeline](https://github.com/pyiron/atomistics/actions/workflows/pipeline.yml/badge.svg)](https://github.com/pyiron/atomistics/actions/workflows/pipeline.yml)

{atomistics-0.2.0 → atomistics-0.2.2}/atomistics/_version.py

@@ -8,11 +8,11 @@ import json
 
 version_json = '''
 {
- "date": "2025-02-24T21:11:30+0100",
+ "date": "2025-03-05T08:13:01+0100",
  "dirty": true,
  "error": null,
- "full-revisionid": "53823480028d38eafea3d367560553bf44d35a6b",
- "version": "0.2.0"
+ "full-revisionid": "5b518f33f60f904bf2c88dff51b72a07fe99091c",
+ "version": "0.2.2"
 }
 '''  # END VERSION_JSON
 

{atomistics-0.2.0 → atomistics-0.2.2}/atomistics/calculators/__init__.py

@@ -77,3 +77,14 @@ try:
     __all__ += ["calc_molecular_dynamics_phonons_with_lammpslib"]
 except ImportError:
     pass
+
+try:
+    from atomistics.calculators.sphinxdft import (
+        evaluate_with_sphinx,
+    )
+
+    __all__ += [
+        "evaluate_with_sphinx",
+    ]
+except ImportError:
+    pass

{atomistics-0.2.0 → atomistics-0.2.2}/atomistics/calculators/lammps/filecalculator.py

@@ -3,8 +3,8 @@ import os
 import pandas
 from ase.atoms import Atoms
 from jinja2 import Template
-from pyiron_lammps.output import parse_lammps_output as _parse_lammps_output
-from pyiron_lammps.structure import write_lammps_datafile as _write_lammps_datafile
+from pyiron_lammps import parse_lammps_output_files as _parse_lammps_output_files
+from pyiron_lammps import write_lammps_structure as _write_lammps_structure
 
 from atomistics.calculators.interface import get_quantities_from_tasks
 from atomistics.calculators.lammps.commands import (
@@ -56,13 +56,13 @@ def _lammps_file_initialization(structure):
 def _write_lammps_input_file(
     working_directory, structure, potential_dataframe, input_template
 ):
-    _write_lammps_datafile(
+    _write_lammps_structure(
         structure=structure,
-        el_eam_lst=potential_dataframe["Species"],
+        potential_elements=potential_dataframe["Species"],
         bond_dict=None,
         units="metal",
         file_name="lammps.data",
-        cwd=working_directory,
+        working_directory=working_directory,
     )
     input_str = (
         "".join(_lammps_file_initialization(structure=structure))
@@ -111,7 +111,7 @@ def optimize_positions_and_volume_with_lammpsfile(
         input_template=input_template,
     )
     executable_function(working_directory)
-    output = _parse_lammps_output(
+    output = _parse_lammps_output_files(
         working_directory=working_directory,
         structure=structure,
         potential_elements=potential_dataframe["Species"],
@@ -155,7 +155,7 @@ def optimize_positions_with_lammpsfile(
         input_template=input_template,
     )
     executable_function(working_directory)
-    output = _parse_lammps_output(
+    output = _parse_lammps_output_files(
         working_directory=working_directory,
         structure=structure,
         potential_elements=potential_dataframe["Species"],
@@ -189,7 +189,7 @@ def calc_static_with_lammpsfile(
         input_template=input_template,
     )
     executable_function(working_directory)
-    output = _parse_lammps_output(
+    output = _parse_lammps_output_files(
         working_directory=working_directory,
         structure=structure,
         potential_elements=potential_dataframe["Species"],

atomistics-0.2.2/atomistics/calculators/sphinxdft.py

@@ -0,0 +1,212 @@
+import os
+from typing import Optional
+
+import scipy.constants
+from ase.atoms import Atoms
+from sphinx_parser.ase import get_structure_group, id_spx_to_ase
+from sphinx_parser.input import sphinx
+from sphinx_parser.jobs import apply_minimization
+from sphinx_parser.output import collect_energy_dat, collect_eval_forces
+from sphinx_parser.potential import get_paw_from_structure
+from sphinx_parser.toolkit import to_sphinx
+
+from atomistics.calculators.interface import get_quantities_from_tasks
+from atomistics.calculators.wrapper import as_task_dict_evaluator
+from atomistics.shared.output import OutputStatic
+
+BOHR_TO_ANGSTROM = (
+    scipy.constants.physical_constants["Bohr radius"][0] / scipy.constants.angstrom
+)
+HARTREE_TO_EV = scipy.constants.physical_constants["Hartree energy in eV"][0]
+HARTREE_OVER_BOHR_TO_EV_OVER_ANGSTROM = HARTREE_TO_EV / BOHR_TO_ANGSTROM
+
+
+def _generate_input(
+    structure: Atoms,
+    maxSteps: int = 100,
+    energy_cutoff_in_eV: float = 500.0,
+    kpoint_coords: Optional[list[float, float, float]] = None,
+    kpoint_folding: Optional[list[int, int, int]] = None,
+):
+    if kpoint_coords is None:
+        kpoint_coords = [0.5, 0.5, 0.5]
+    if kpoint_folding is None:
+        kpoint_folding = [3, 3, 3]
+    struct_group, spin_lst = get_structure_group(structure)
+    main_group = sphinx.main.create(
+        scfDiag=sphinx.main.scfDiag.create(maxSteps=maxSteps, blockCCG={}),
+        evalForces=sphinx.main.evalForces.create(file="relaxHist.sx"),
+    )
+    pawPot_group = get_paw_from_structure(structure)
+    basis_group = sphinx.basis.create(
+        eCut=energy_cutoff_in_eV / HARTREE_TO_EV,
+        kPoint=sphinx.basis.kPoint.create(coords=kpoint_coords),
+        folding=kpoint_folding,
+    )
+    paw_group = sphinx.PAWHamiltonian.create(xc=1, spinPolarized=False, ekt=0.2)
+    initial_guess_group = sphinx.initialGuess.create(
+        waves=sphinx.initialGuess.waves.create(
+            lcao=sphinx.initialGuess.waves.lcao.create()
+        ),
+        rho=sphinx.initialGuess.rho.create(atomicOrbitals=True),
+    )
+    return sphinx.create(
+        pawPot=pawPot_group,
+        structure=struct_group,
+        main=main_group,
+        basis=basis_group,
+        PAWHamiltonian=paw_group,
+        initialGuess=initial_guess_group,
+    )
+
+
+class OutputParser:
+    def __init__(self, working_directory: str, structure: Atoms):
+        self._working_directory = working_directory
+        self._structure = structure
+
+    def get_energy(self):
+        return (
+            collect_energy_dat(os.path.join(self._working_directory, "energy.dat"))[
+                "scf_energy_int"
+            ][-1][-1]
+            * HARTREE_TO_EV
+        )
+
+    def get_forces(self):
+        return (
+            collect_eval_forces(os.path.join(self._working_directory, "relaxHist.sx"))[
+                "forces"
+            ][-1][id_spx_to_ase(self._structure)]
+            * HARTREE_OVER_BOHR_TO_EV_OVER_ANGSTROM
+        )
+
+    def get_volume(self):
+        return self._structure.get_volume()
+
+    def get_stress(self):
+        raise NotImplementedError()
+
+
+def optimize_positions_with_sphinxdft(
+    structure: Atoms,
+    working_directory: str,
+    executable_function: callable,
+    max_electronic_steps: int = 100,
+    energy_cutoff_in_eV: float = 500.0,
+    mode: str = "linQN",
+    dEnergy: float = 1.0e-6,
+    max_ionic_steps: int = 50,
+    kpoint_coords: Optional[list[float, float, float]] = None,
+    kpoint_folding: Optional[list[int, int, int]] = None,
+) -> Atoms:
+    if kpoint_coords is None:
+        kpoint_coords = [0.5, 0.5, 0.5]
+    if kpoint_folding is None:
+        kpoint_folding = [3, 3, 3]
+    input_sx = _generate_input(
+        structure=structure,
+        maxSteps=max_electronic_steps,
+        energy_cutoff_in_eV=energy_cutoff_in_eV,
+        kpoint_coords=kpoint_coords,
+        kpoint_folding=kpoint_folding,
+    )
+    input_sx = apply_minimization(
+        sphinx_input=input_sx,
+        mode=mode,
+        dEnergy=dEnergy,
+        maxSteps=max_ionic_steps,
+    )
+    with open(os.path.join(working_directory, "input.sx"), "w") as f:
+        f.write(to_sphinx(input_sx))
+    executable_function(working_directory)
+    structure_copy = structure.copy()
+    structure_copy.positions = (
+        collect_eval_forces(os.path.join(working_directory, "relaxHist.sx"))[
+            "positions"
+        ][-1][id_spx_to_ase(structure)]
+        / BOHR_TO_ANGSTROM
+    )
+    return structure_copy
+
+
+def calc_static_with_sphinxdft(
+    structure: Atoms,
+    working_directory: str,
+    executable_function: callable,
+    max_electronic_steps: int = 100,
+    energy_cutoff_in_eV: float = 500.0,
+    kpoint_coords: Optional[list[float, float, float]] = None,
+    kpoint_folding: Optional[list[int, int, int]] = None,
+    output_keys=OutputStatic.keys(),
+) -> dict:
+    if kpoint_coords is None:
+        kpoint_coords = [0.5, 0.5, 0.5]
+    if kpoint_folding is None:
+        kpoint_folding = [3, 3, 3]
+    input_sx = _generate_input(
+        structure=structure,
+        maxSteps=max_electronic_steps,
+        energy_cutoff_in_eV=energy_cutoff_in_eV,
+        kpoint_coords=kpoint_coords,
+        kpoint_folding=kpoint_folding,
+    )
+    with open(os.path.join(working_directory, "input.sx"), "w") as f:
+        f.write(to_sphinx(input_sx))
+    executable_function(working_directory)
+    output_obj = OutputParser(working_directory=working_directory, structure=structure)
+    result_dict = OutputStatic(
+        forces=output_obj.get_forces,
+        energy=output_obj.get_energy,
+        stress=output_obj.get_stress,
+        volume=output_obj.get_volume,
+    ).get(output_keys=output_keys)
+    return result_dict
+
+
+@as_task_dict_evaluator
+def evaluate_with_sphinx(
+    structure: Atoms,
+    tasks: list,
+    working_directory: str,
+    executable_function: callable,
+    max_electronic_steps: int = 100,
+    energy_cutoff_in_eV: float = 500,
+    kpoint_coords: Optional[list[float, float, float]] = None,
+    kpoint_folding: Optional[list[int, int, int]] = None,
+    sphinx_optimizer_kwargs: Optional[dict] = None,
+) -> dict:
+    if kpoint_coords is None:
+        kpoint_coords = [0.5, 0.5, 0.5]
+    if kpoint_folding is None:
+        kpoint_folding = [3, 3, 3]
+    if sphinx_optimizer_kwargs is None:
+        sphinx_optimizer_kwargs = {}
+    results = {}
+    if "optimize_positions" in tasks:
+        results["structure_with_optimized_positions"] = (
+            optimize_positions_with_sphinxdft(
+                structure=structure,
+                max_electronic_steps=max_electronic_steps,
+                energy_cutoff_in_eV=energy_cutoff_in_eV,
+                kpoint_coords=kpoint_coords,
+                kpoint_folding=kpoint_folding,
+                working_directory=working_directory,
+                executable_function=executable_function,
+                **sphinx_optimizer_kwargs,
+            )
+        )
+    elif "calc_energy" in tasks or "calc_forces" in tasks or "calc_stress" in tasks:
+        return calc_static_with_sphinxdft(
+            structure=structure,
+            max_electronic_steps=max_electronic_steps,
+            energy_cutoff_in_eV=energy_cutoff_in_eV,
+            kpoint_coords=kpoint_coords,
+            kpoint_folding=kpoint_folding,
+            working_directory=working_directory,
+            executable_function=executable_function,
+            output_keys=get_quantities_from_tasks(tasks=tasks),
+        )
+    else:
+        raise ValueError("The SphinxDFT calculator does not implement:", tasks)
+    return results

atomistics-0.2.2/atomistics/calculators/vasp.py

@@ -0,0 +1,219 @@
+import os
+from typing import Optional
+
+from ase.atoms import Atoms
+from ase.calculators.vasp.create_input import GenerateVaspInput
+from pyiron_vasp.vasp.output import parse_vasp_output
+
+from atomistics.calculators.interface import get_quantities_from_tasks
+from atomistics.calculators.wrapper import as_task_dict_evaluator
+from atomistics.shared.output import OutputStatic
+
+
+class OutputParser:
+    def __init__(self, working_directory, structure):
+        self._output_dict = parse_vasp_output(
+            working_directory=working_directory, structure=structure
+        )
+
+    def get_energy(self):
+        return self._output_dict["generic"]["energy_tot"][-1]
+
+    def get_forces(self):
+        return self._output_dict["generic"]["forces"][-1]
+
+    def get_volume(self):
+        return self._output_dict["generic"]["volume"][-1]
+
+    def get_stress(self):
+        return self._output_dict["generic"]["stresses"][-1]
+
+
+def write_input(working_directory, atoms, **kwargs):
+    vip = GenerateVaspInput()
+    vip.set(**kwargs)
+    vip.initialize(atoms=atoms)
+    os.makedirs(working_directory, exist_ok=True)
+    vip.write_input(atoms=atoms, directory=working_directory)
+
+
+def calc_static_with_vasp(
+    structure: Atoms,
+    working_directory: str,
+    executable_function: callable,
+    prec: str = "Accurate",
+    algo: str = "Fast",
+    lreal: bool = False,
+    lwave: bool = False,
+    lorbit: int = 0,
+    kpts: Optional[list[int, int, int]] = None,
+    output_keys: dict = OutputStatic.keys(),
+    **kwargs,
+) -> dict:
+    if kpts is None:
+        kpts = [4, 4, 4]
+    write_input(
+        working_directory=working_directory,
+        atoms=structure,
+        prec=prec,
+        algo=algo,
+        lreal=lreal,
+        lwave=lwave,
+        lorbit=lorbit,
+        kpts=kpts,
+        **kwargs,
+    )
+    executable_function(working_directory)
+    output_obj = OutputParser(working_directory=working_directory, structure=structure)
+    result_dict = OutputStatic(
+        forces=output_obj.get_forces,
+        energy=output_obj.get_energy,
+        stress=output_obj.get_stress,
+        volume=output_obj.get_volume,
+    ).get(output_keys=output_keys)
+    return result_dict
+
+
+def optimize_positions_with_vasp(
+    structure: Atoms,
+    working_directory: str,
+    executable_function: callable,
+    prec: str = "Accurate",
+    algo: str = "Fast",
+    lreal: bool = False,
+    lwave: bool = False,
+    lorbit: int = 0,
+    isif: int = 2,
+    ibrion: int = 2,
+    nsw: int = 100,
+    kpts: Optional[list[int, int, int]] = None,
+    **kwargs,
+) -> Atoms:
+    if kpts is None:
+        kpts = [4, 4, 4]
+    write_input(
+        working_directory=working_directory,
+        atoms=structure,
+        prec=prec,
+        algo=algo,
+        lreal=lreal,
+        lwave=lwave,
+        lorbit=lorbit,
+        kpts=kpts,
+        isif=isif,
+        ibrion=ibrion,
+        nsw=nsw,
+        **kwargs,
+    )
+    executable_function(working_directory)
+    output_dict = parse_vasp_output(
+        working_directory=working_directory, structure=structure
+    )
+    structure_copy = structure.copy()
+    structure_copy.positions = output_dict["generic"]["positions"][-1]
+    return structure_copy
+
+
+def optimize_positions_and_volume_with_vasp(
+    structure: Atoms,
+    working_directory: str,
+    executable_function: callable,
+    prec: str = "Accurate",
+    algo: str = "Fast",
+    lreal: bool = False,
+    lwave: bool = False,
+    lorbit: int = 0,
+    isif: int = 3,
+    ibrion: int = 2,
+    nsw: int = 100,
+    kpts: Optional[list[int, int, int]] = None,
+    **kwargs,
+) -> Atoms:
+    if kpts is None:
+        kpts = [4, 4, 4]
+    write_input(
+        working_directory=working_directory,
+        atoms=structure,
+        prec=prec,
+        algo=algo,
+        lreal=lreal,
+        lwave=lwave,
+        lorbit=lorbit,
+        kpts=kpts,
+        isif=isif,
+        ibrion=ibrion,
+        nsw=nsw,
+        **kwargs,
+    )
+    executable_function(working_directory)
+    output_dict = parse_vasp_output(
+        working_directory=working_directory, structure=structure
+    )
+    structure_copy = structure.copy()
+    structure_copy.set_cell(output_dict["generic"]["cells"][-1], scale_atoms=True)
+    structure_copy.positions = output_dict["generic"]["positions"][-1]
+    return structure_copy
+
+
+@as_task_dict_evaluator
+def evaluate_with_vasp(
+    structure: Atoms,
+    tasks: list,
+    working_directory: str,
+    executable_function: callable,
+    prec: str = "Accurate",
+    algo: str = "Fast",
+    lreal: bool = False,
+    lwave: bool = False,
+    lorbit: int = 0,
+    kpts: Optional[list[int, int, int]] = None,
+    **kwargs,
+) -> dict:
+    if kpts is None:
+        kpts = [4, 4, 4]
+    results = {}
+    if "optimize_positions_and_volume" in tasks:
+        results["structure_with_optimized_positions_and_volume"] = (
+            optimize_positions_and_volume_with_vasp(
+                structure=structure,
+                working_directory=working_directory,
+                executable_function=executable_function,
+                prec=prec,
+                algo=algo,
+                lreal=lreal,
+                lwave=lwave,
+                lorbit=lorbit,
+                kpts=kpts,
+                **kwargs,
+            )
+        )
+    elif "optimize_positions" in tasks:
+        results["structure_with_optimized_positions"] = optimize_positions_with_vasp(
+            structure=structure,
+            working_directory=working_directory,
+            executable_function=executable_function,
+            prec=prec,
+            algo=algo,
+            lreal=lreal,
+            lwave=lwave,
+            lorbit=lorbit,
+            kpts=kpts,
+            **kwargs,
+        )
+    elif "calc_energy" in tasks or "calc_forces" in tasks or "calc_stress" in tasks:
+        return calc_static_with_vasp(
+            structure=structure,
+            working_directory=working_directory,
+            executable_function=executable_function,
+            prec=prec,
+            algo=algo,
+            lreal=lreal,
+            lwave=lwave,
+            lorbit=lorbit,
+            kpts=kpts,
+            output_keys=get_quantities_from_tasks(tasks=tasks),
+            **kwargs,
+        )
+    else:
+        raise ValueError("The VASP calculator does not implement:", tasks)
+    return results

{atomistics-0.2.0 → atomistics-0.2.2/atomistics.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: atomistics
-Version: 0.2.0
+Version: 0.2.2
 Summary: Interfaces for atomistic simulation codes and workflows
 Author-email: Jan Janssen <janssen@mpie.de>
 License: BSD 3-Clause License
@@ -48,12 +48,12 @@ Classifier: Programming Language :: Python :: 3.12
 Requires-Python: <3.13,>=3.9
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: ase<=3.24.0,>=3.22.1
-Requires-Dist: numpy<=1.26.4,>=1.26.0
+Requires-Dist: ase<=3.24.0,>=3.23.0
+Requires-Dist: numpy==1.26.4
 Requires-Dist: scipy<=1.15.2,>=1.11.1
 Requires-Dist: spglib<=2.5.0,>=2.0.2
 Provides-Extra: phonopy
-Requires-Dist: phonopy<=2.37.0,>=2.20.0; extra == "phonopy"
+Requires-Dist: phonopy<=2.38.0,>=2.20.0; extra == "phonopy"
 Requires-Dist: seekpath<=2.1.0,>=1.9.0; extra == "phonopy"
 Requires-Dist: structuretoolkit<=0.0.31,>=0.0.10; extra == "phonopy"
 Provides-Extra: gpaw
@@ -62,22 +62,26 @@ Provides-Extra: lammps
 Requires-Dist: pylammpsmpi<=0.2.31,>=0.2.1; extra == "lammps"
 Requires-Dist: jinja2<=3.1.5,>=2.11.3; extra == "lammps"
 Requires-Dist: pandas<=2.2.3,>=2.0.3; extra == "lammps"
-Requires-Dist: pyiron_lammps==0.3.2; extra == "lammps"
+Requires-Dist: pyiron_lammps<=0.4.0,>=0.3.2; extra == "lammps"
 Provides-Extra: lammps-phonons
 Requires-Dist: pylammpsmpi<=0.2.31,>=0.2.1; extra == "lammps-phonons"
 Requires-Dist: jinja2<=3.1.5,>=2.11.3; extra == "lammps-phonons"
 Requires-Dist: pandas<=2.2.3,>=2.0.3; extra == "lammps-phonons"
 Requires-Dist: dynaphopy<=1.17.16,>=1.17.5; extra == "lammps-phonons"
-Requires-Dist: pyiron_lammps==0.3.2; extra == "lammps-phonons"
+Requires-Dist: pyiron_lammps<=0.4.0,>=0.3.2; extra == "lammps-phonons"
 Provides-Extra: experimental
 Requires-Dist: lxml<=5.3.1,>=4.9.1; extra == "experimental"
 Requires-Dist: mendeleev<=0.19.0,>=0.12.0; extra == "experimental"
 Requires-Dist: pandas<=2.2.3,>=2.0.3; extra == "experimental"
 Requires-Dist: requests<=2.32.3,>=2.24.0; extra == "experimental"
+Provides-Extra: sphinxdft
+Requires-Dist: sphinx-parser==0.0.1; extra == "sphinxdft"
 Provides-Extra: qe
-Requires-Dist: pwtools==1.2.3; extra == "qe"
+Requires-Dist: pwtools==1.3.0; extra == "qe"
 Provides-Extra: tqdm
 Requires-Dist: tqdm==4.67.1; extra == "tqdm"
+Provides-Extra: vasp
+Requires-Dist: pyiron_vasp==0.2.4; extra == "vasp"
 
 # atomistics
 [![Pipeline](https://github.com/pyiron/atomistics/actions/workflows/pipeline.yml/badge.svg)](https://github.com/pyiron/atomistics/actions/workflows/pipeline.yml)

{atomistics-0.2.0 → atomistics-0.2.2}/atomistics.egg-info/SOURCES.txt

@@ -15,6 +15,8 @@ atomistics/calculators/ase.py
 atomistics/calculators/hessian.py
 atomistics/calculators/interface.py
 atomistics/calculators/qe.py
+atomistics/calculators/sphinxdft.py
+atomistics/calculators/vasp.py
 atomistics/calculators/wrapper.py
 atomistics/calculators/lammps/__init__.py
 atomistics/calculators/lammps/commands.py
@@ -69,6 +71,7 @@ tests/test_evcurve_lammpslib.py
 tests/test_evcurve_lammpslib_function_parallel.py
 tests/test_evcurve_lammpslib_functional.py
 tests/test_evcurve_qe.py
+tests/test_evcurve_sphinxdft.py
 tests/test_hessian_lammpslib.py
 tests/test_lammps_calculator.py
 tests/test_lammpslib_md.py
@@ -85,4 +88,6 @@ tests/test_phonons_lammpslib_functional.py
 tests/test_quasiharmonic_ase_emt.py
 tests/test_quasiharmonic_lammpslib.py
 tests/test_quasiharmonic_lammpslib_functional.py
-tests/test_referencedata.py
+tests/test_referencedata.py
+tests/test_sphinx_parser.py
+tests/test_vasp_parser.py

{atomistics-0.2.0 → atomistics-0.2.2}/atomistics.egg-info/requires.txt

@@ -1,5 +1,5 @@
-ase<=3.24.0,>=3.22.1
-numpy<=1.26.4,>=1.26.0
+ase<=3.24.0,>=3.23.0
+numpy==1.26.4
 scipy<=1.15.2,>=1.11.1
 spglib<=2.5.0,>=2.0.2
 
@@ -16,22 +16,28 @@ gpaw<=24.6.0,>=20.1.0
 pylammpsmpi<=0.2.31,>=0.2.1
 jinja2<=3.1.5,>=2.11.3
 pandas<=2.2.3,>=2.0.3
-pyiron_lammps==0.3.2
+pyiron_lammps<=0.4.0,>=0.3.2
 
 [lammps_phonons]
 pylammpsmpi<=0.2.31,>=0.2.1
 jinja2<=3.1.5,>=2.11.3
 pandas<=2.2.3,>=2.0.3
 dynaphopy<=1.17.16,>=1.17.5
-pyiron_lammps==0.3.2
+pyiron_lammps<=0.4.0,>=0.3.2
 
 [phonopy]
-phonopy<=2.37.0,>=2.20.0
+phonopy<=2.38.0,>=2.20.0
 seekpath<=2.1.0,>=1.9.0
 structuretoolkit<=0.0.31,>=0.0.10
 
 [qe]
-pwtools==1.2.3
+pwtools==1.3.0
+
+[sphinxdft]
+sphinx-parser==0.0.1
 
 [tqdm]
 tqdm==4.67.1
+
+[vasp]
+pyiron_vasp==0.2.4