WIP: Simple ase interface

sphinx_parser/calculator.py

@@ -0,0 +1,53 @@
+from pathlib import Path
+
+from ase.calculators.calculator import FileIOCalculator, FileIORules, StandardProfile
+
+from sphinx_parser.ase import get_structure_group
+from sphinx_parser.input import sphinx
+from sphinx_parser.output import SphinxLogParser
+from sphinx_parser.potential import get_paw_from_structure
+from sphinx_parser.toolkit import to_sphinx
+
+
+class SphinxDft(FileIOCalculator):
+    implemented_properties = ["energy", "forces"]
+
+    def __init__(self, *args, **kwargs):
+        super().__init__(*args, **kwargs, profile=StandardProfile(command="sphinx"))
+        self.fileio_rules = FileIORules(stdout_name="log.sx")
+
+    def write_input(self, atoms, properties=None, system_changes=None):
+        super().write_input(atoms, properties, system_changes)
+
+        struct_group = get_structure_group(atoms)[0]
+        main_group = sphinx.main(
+            scfDiag=sphinx.main.scfDiag(maxSteps=10, blockCCG={}),
+            evalForces=sphinx.main.evalForces("forces.txt"),
+        )
+        pawPot_group = get_paw_from_structure(atoms)
+        basis_group = sphinx.basis(
+            eCut=25, kPoint=sphinx.basis.kPoint(coords=3 * [0.5])
+        )
+        paw_group = sphinx.PAWHamiltonian(xc=1, spinPolarized=False, ekt=0.2)
+        initial_guess_group = sphinx.initialGuess(
+            waves=sphinx.initialGuess.waves(lcao=sphinx.initialGuess.waves.lcao()),
+            rho=sphinx.initialGuess.rho(atomicOrbitals=True),
+        )
+
+        input_sx = sphinx(
+            pawPot=pawPot_group,
+            structure=struct_group,
+            main=main_group,
+            basis=basis_group,
+            PAWHamiltonian=paw_group,
+            initialGuess=initial_guess_group,
+        )
+
+        cwd = self.directory
+        with open(Path(cwd) / "input.sx", "w") as f:
+            f.write(to_sphinx(input_sx))
+
+    def read_results(self):
+        parser = SphinxLogParser.load_from_path(Path(self.directory) / "log.sx")
+        self.results["energy"] = parser.get_energy_free()[-1][-1]
+        self.results["forces"] = parser.get_forces()[-1]