diff --git a/autoplex/auto/flows.py b/autoplex/auto/flows.py index b48a86a97..82f74a730 100644 --- a/autoplex/auto/flows.py +++ b/autoplex/auto/flows.py @@ -17,7 +17,6 @@ update_user_incar_settings, ) from jobflow import Flow, Maker -from pymatgen.io.phonopy import get_ph_bs_symm_line from autoplex.auto.jobs import ( dft_phonopy_gen_data, @@ -45,6 +44,8 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): """ Maker to calculate harmonic phonons with DFT, fit GAP and benchmark the results. + User has no data. + Parameters ---------- name : str @@ -69,7 +70,7 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): displacements: list[float] = field(default_factory=lambda: [0.01]) min_length: int = 20 symprec: float = 1e-4 - uc: bool = False + uc: bool = False # to get rattled unit cells supercell_matrix: Matrix3D | None = None def make( @@ -77,8 +78,8 @@ def make( structure_list: list[Structure], mp_ids, phonon_displacement_maker, - benchmark_structure: Structure, - mp_id, + benchmark_structure: Structure, # structures + mp_id, # benchmark_mp_ids **fit_kwargs, ): """ @@ -104,7 +105,6 @@ def make( flows.append(isoatoms) for struc_i, structure in enumerate(structure_list): - mp_id = mp_ids[struc_i] autoplex_datagen = DFTDataGenerationFlow( name="datagen", phonon_displacement_maker=phonon_displacement_maker, @@ -114,9 +114,9 @@ def make( symprec=self.symprec, uc=self.uc, supercell_matrix=self.supercell_matrix, - ).make(structure=structure, mp_id=mp_id) + ).make(structure=structure, mp_id=mp_ids[struc_i]) flows.append(autoplex_datagen) - datagen.update({mp_id: autoplex_datagen.output}) + datagen.update({mp_ids[struc_i]: autoplex_datagen.output}) autoplex_fit = PhononDFTMLFitFlow().make( species=isoatoms.output["species"], @@ -139,12 +139,17 @@ def make( born_maker=None, min_length=self.min_length, ).make(structure=benchmark_structure) - dft_phonons = update_user_incar_settings(dft_phonons, {"NPAR": 4}) + dft_phonons = update_user_incar_settings( + dft_phonons, {"NPAR": 4, "ISPIN": 1, "LAECHG": False, "ISMEAR": 0} + ) flows.append(dft_phonons) dft_reference = dft_phonons.output else: - dft_reference = datagen[mp_id]["phonon_data"]["001"] + dft_reference = datagen[mp_id]["phonon_data"][ + "001" + ] # flag take all phonon runs + # explanation for 001 = 0.01 autoplex_bm = PhononDFTMLBenchmarkFlow(name="testBM").make( structure=benchmark_structure, @@ -167,9 +172,11 @@ def make( @dataclass -class AddDataToDataset(Maker): +class AddDataToDataset( + Maker +): # merge with complete wf and set another flag for adding data """ - Maker to add more data to existing daaset (.xyz file). + Maker to add more data to existing dataset (.xyz file). Parameters ---------- @@ -204,7 +211,7 @@ def make( structure_list: list[Structure], mp_ids, xyz_file, - dft_reference_bs_file, + dft_reference: PhononBSDOSDoc | None, benchmark_structure: Structure, mp_id, **fit_kwargs, @@ -220,8 +227,8 @@ def make( materials project id. xyz_file: the already existing training data xyz file. - dft_reference_bs_file: - path to the DFT phonon bandstructure file. + dft_reference: + DFT reference file containing the PhononBSDOCDoc object. benchmark_structure: Structure pymatgen structure for benchmarking. mp_id: @@ -232,13 +239,10 @@ def make( fit_input = {} collect = [] - dft_reference = get_ph_bs_symm_line(dft_reference_bs_file) - if xyz_file is None: raise Exception("Error. Please provide an existing xyz file.") for i, structure in enumerate(structure_list): - mp_id = mp_ids[i] if self.add_dft_random_struct: addDFTrand = self.add_dft_random( structure, @@ -249,7 +253,7 @@ def make( self.supercell_matrix, ) flows.append(addDFTrand) - fit_input.update({mp_id: addDFTrand.output}) + fit_input.update({mp_ids[i]: addDFTrand.output}) if self.add_dft_phonon_struct: addDFTphon = self.add_dft_phonons( structure, @@ -259,9 +263,11 @@ def make( self.min_length, ) flows.append(addDFTphon) - fit_input.update({mp_id: addDFTphon.output}) + fit_input.update({mp_ids[i]: addDFTphon.output}) if self.add_dft_random_struct and self.add_dft_phonon_struct: - fit_input.update({mp_id: {**addDFTrand.output, **addDFTphon.output}}) + fit_input.update( + {mp_ids[i]: {**addDFTrand.output, **addDFTphon.output}} + ) if self.add_rss_struct: raise NotImplementedError @@ -284,25 +290,24 @@ def make( ml_dir=add_data_fit.output, ) flows.append(add_data_ml_phonon) - if ( - mp_id not in mp_ids - or dft_reference is None - or self.add_dft_phonon_struct is False - ): - dft_phonons = DFTPhononMaker( - symprec=self.symprec, - phonon_displacement_maker=self.phonon_displacement_maker, - born_maker=None, - min_length=self.min_length, - ).make(structure=benchmark_structure) - dft_phonons = update_user_incar_settings( - dft_phonons, {"NPAR": 4, "ISPIN": 1, "LAECHG": False, "ISMEAR": 0} - ) - flows.append(dft_phonons) - dft_reference = dft_phonons.output - else: - dft_reference = fit_input[mp_id]["phonon_data"]["001"] + if dft_reference is None: + if (mp_id in mp_ids) and self.add_dft_phonon_struct: + dft_reference = fit_input[mp_id]["phonon_data"]["001"] + elif (mp_id not in mp_ids) or ( # else? + self.add_dft_phonon_struct is False + ): + dft_phonons = DFTPhononMaker( + symprec=self.symprec, + phonon_displacement_maker=self.phonon_displacement_maker, + born_maker=None, + min_length=self.min_length, + ).make(structure=benchmark_structure) + dft_phonons = update_user_incar_settings( + dft_phonons, {"NPAR": 4, "ISPIN": 1, "LAECHG": False, "ISMEAR": 0} + ) + flows.append(dft_phonons) + dft_reference = dft_phonons.output add_data_bm = PhononDFTMLBenchmarkFlow(name="addDataBM").make( structure=benchmark_structure, @@ -415,6 +420,7 @@ def make(self, structure: Structure, mp_id): materials project id """ # TODO later adding: for i no. of potentials + dft_phonon = dft_phonopy_gen_data( structure, self.displacements, @@ -422,22 +428,34 @@ def make(self, structure: Structure, mp_id): self.phonon_displacement_maker, self.min_length, ) - dft_random = dft_random_gen_data( - structure, - mp_id, - self.phonon_displacement_maker, - self.n_struct, - self.uc, - self.supercell_matrix, - ) - return Flow( - [dft_phonon, dft_random], # flows - output={ + if self.n_struct != 0: + dft_random = dft_random_gen_data( + structure, + mp_id, + self.phonon_displacement_maker, + self.n_struct, + self.uc, + self.supercell_matrix, + ) + + flows = [dft_phonon, dft_random] + output = { "rand_struc_dir": dft_random.output, "phonon_dir": dft_phonon.output["dirs"], "phonon_data": dft_phonon.output["data"], - }, + } + + else: + flows = [dft_phonon] + output = { + "phonon_dir": dft_phonon.output["dirs"], + "phonon_data": dft_phonon.output["data"], + } + + return Flow( + flows, # flows + output=output, ) @@ -532,7 +550,7 @@ def make( benchmark = PhononBenchmarkMaker(name="Benchmark").make( structure=structure, mp_id=mp_id, - ml_phonon_bs=ml_phonon_task_doc.phonon_bandstructure, # TODO take BS at top lvl + ml_phonon_bs=ml_phonon_task_doc.phonon_bandstructure, # TODO take BS at top lvl? dft_phonon_bs=dft_phonon_task_doc.phonon_bandstructure, ) flows.append(benchmark) diff --git a/autoplex/data/flows.py b/autoplex/data/flows.py index 4299137ad..63d3c7ec3 100644 --- a/autoplex/data/flows.py +++ b/autoplex/data/flows.py @@ -118,6 +118,10 @@ def make( supercell_matrix=None, phonon_maker=self.phonon_displacement_maker, ) + vasp_random_displacement_calcs = update_user_incar_settings( + vasp_random_displacement_calcs, + {"NPAR": 4, "ISPIN": 1, "LAECHG": False, "ISMEAR": 0}, + ) jobs.append(vasp_random_displacement_calcs) outputs.append(vasp_random_displacement_calcs.output["dirs"]) @@ -159,6 +163,10 @@ def make(self, all_species: list[Species]): user_kpoints_settings={"grid_density": 1}, ), ).make(iso_atom) + isoatom_calcs = update_user_incar_settings( + isoatom_calcs, + {"NPAR": 4, "ISPIN": 1, "LAECHG": False, "ISMEAR": 0}, + ) jobs.append(isoatom_calcs) isoatoms.append(isoatom_calcs.output.output.energy_per_atom) # create a flow including all jobs diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py index 44495b7b1..859a5f3f2 100644 --- a/tests/auto/test_auto_flows.py +++ b/tests/auto/test_auto_flows.py @@ -10,8 +10,10 @@ ) mock.patch.dict(os.environ, {"OMP_NUM_THREADS": 1, "OPENBLAS_OMP_THREADS": 2}) + + def test_complete_dft_vs_ml_benchmark_workflow( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, clean_dir + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, clean_dir ): import pytest from jobflow import run_locally @@ -80,29 +82,85 @@ def test_complete_dft_vs_ml_benchmark_workflow( ) assert isinstance(ml_task_doc, PhononBSDOSDoc) - assert responses[complete_workflow.jobs[4].output.uuid][1].output == pytest.approx( - 0.5716963823412201, abs=0.01 + assert responses[complete_workflow.jobs[5].output.uuid][1].output == pytest.approx( + 0.5716963823412201, abs=0.02 ) + def test_add_data_to_dataset_workflow( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, clean_dir -): # TODO: add test cases for add_dft_random_struct=False and add_dft_phonon_struct=False + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, clean_dir +): import pytest + from monty.serialization import loadfn from jobflow import run_locally from atomate2.common.jobs.phonons import PhononDisplacementMaker path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) + dft_data = loadfn(test_dir / "benchmark" / "PhononBSDOSDoc_LiCl.json") + dft_reference: PhononBSDOSDoc = dft_data["output"] add_data_workflow = AddDataToDataset( - n_struct=3, symprec=1e-2, min_length=8, displacements=[0.01], phonon_displacement_maker=PhononDisplacementMaker() + n_struct=3, symprec=1e-2, min_length=8, displacements=[0.01], + phonon_displacement_maker=PhononDisplacementMaker() + ).make( + structure_list=[structure], + mp_ids=["test"], + mp_id="mp-22905", + benchmark_structure=structure, + xyz_file=test_dir / "fitting" / "ref_files" / "trainGAP.xyz", + dft_reference=None + ) + + add_data_workflow_with_dft_reference = AddDataToDataset( + n_struct=3, symprec=1e-2, min_length=8, displacements=[0.01], + add_dft_phonon_struct=False, + phonon_displacement_maker=PhononDisplacementMaker() + ).make( + structure_list=[structure], + mp_ids=["test"], + mp_id="mp-22905", + benchmark_structure=structure, + xyz_file=test_dir / "fitting" / "ref_files" / "trainGAP.xyz", + dft_reference=dft_reference + ) + + add_data_workflow_add_phonon_false = AddDataToDataset( + n_struct=3, symprec=1e-2, min_length=8, displacements=[0.01], + add_dft_phonon_struct=False, + phonon_displacement_maker=PhononDisplacementMaker() + ).make( + structure_list=[structure], + mp_ids=["test"], + mp_id="mp-22905", + benchmark_structure=structure, + xyz_file=test_dir / "fitting" / "ref_files" / "trainGAP.xyz", + dft_reference=None + ) + + add_data_workflow_add_random_false = AddDataToDataset( + n_struct=3, symprec=1e-2, min_length=8, displacements=[0.01], + add_dft_random_struct=False, + phonon_displacement_maker=PhononDisplacementMaker() ).make( structure_list=[structure], mp_ids=["test"], mp_id="mp-22905", benchmark_structure=structure, - xyz_file= test_dir / "fitting" / "ref_files" / "trainGAP.xyz", - dft_reference_bs_file= test_dir / "benchmark" / "DFT_phonon_band_structure.yaml" + xyz_file=test_dir / "fitting" / "ref_files" / "trainGAP.xyz", + dft_reference=None + ) + + add_data_workflow_with_same_mpid = AddDataToDataset( + n_struct=3, symprec=1e-2, min_length=8, displacements=[0.01], + phonon_displacement_maker=PhononDisplacementMaker() + ).make( + structure_list=[structure], + mp_ids=["mp-22905"], + mp_id="mp-22905", + benchmark_structure=structure, + xyz_file=test_dir / "fitting" / "ref_files" / "trainGAP.xyz", + dft_reference=None ) ref_paths = { @@ -148,12 +206,32 @@ def test_add_data_to_dataset_workflow( store=memory_jobstore, ) - assert responses[add_data_workflow.jobs[5].output.uuid][1].output == pytest.approx( - 0.5716963823412201, abs=0.01 + responses_wdft = run_locally( + add_data_workflow_with_dft_reference, + create_folders=True, + ensure_success=True, + store=memory_jobstore, + ) + + assert responses[add_data_workflow.jobs[6].output.uuid][1].output == pytest.approx( + 0.5716963823412201, abs=0.02 ) + for job, uuid in add_data_workflow.iterflow(): + if "dft_phonopy_gen_data" in job.name: assert True + for job, uuid in add_data_workflow_with_dft_reference.iterflow(): + assert job.name != "dft_phonopy_gen_data" + for job, uuid in add_data_workflow_add_phonon_false.iterflow(): + assert job.name != "dft_phonopy_gen_data" + for job, uuid in add_data_workflow_add_random_false.iterflow(): + assert job.name != "dft_random_gen_data" + for job, uuid in add_data_workflow_with_dft_reference.iterflow(): + assert job.name != "tight relax 1" + for job, uuid in add_data_workflow_with_same_mpid.iterflow(): + assert job.name != "tight relax 1" + def test_phonon_dft_ml_data_generation_flow( - vasp_test_dir, mock_vasp, clean_dir, memory_jobstore + vasp_test_dir, mock_vasp, clean_dir, memory_jobstore ): from jobflow import run_locally @@ -164,6 +242,10 @@ def test_phonon_dft_ml_data_generation_flow( n_struct=3, min_length=10, symprec=1e-2 ).make(structure=structure, mp_id="mp-22905") + flow_data_generation_without_rattled_structures = DFTDataGenerationFlow( + n_struct=0, min_length=10, symprec=1e-2 + ).make(structure=structure, mp_id="mp-22905") + ref_paths = { "tight relax 1": "dft_ml_data_generation/tight_relax_1/", "tight relax 2": "dft_ml_data_generation/tight_relax_2/", @@ -205,11 +287,24 @@ def test_phonon_dft_ml_data_generation_flow( store=memory_jobstore, ) + responses_worattled = run_locally( + flow_data_generation_without_rattled_structures, + create_folders=True, + ensure_success=True, + store=memory_jobstore, + ) + uuids_phonon_calcs = {} for k, v in flow_data_generation.output.items(): if k in ("rand_struc_dir", "phonon_dir"): uuids_phonon_calcs[v[0].output.uuid] = k + uuids_phonon_calcs_worattled = {} + for k, v in flow_data_generation_without_rattled_structures.output.items(): + if k in ("rand_struc_dir", "phonon_dir"): + uuids_phonon_calcs_worattled[v[0].output.uuid] = k + assert k != "rand_struc_dir" + paths_to_phonon_calcs = [] paths_to_rand_calcs = [] for key in responses.keys(): @@ -221,7 +316,21 @@ def test_phonon_dft_ml_data_generation_flow( if uuids_phonon_calcs[key] == "rand_struc_dir": for output in responses[key][2].output: for item in output.resolve(store=memory_jobstore): - paths_to_phonon_calcs.append(item) + paths_to_rand_calcs.append(item) - assert len(paths_to_phonon_calcs)+len(paths_to_rand_calcs) == 5 + assert len(paths_to_phonon_calcs) + len(paths_to_rand_calcs) == 5 + + paths_to_phonon_calcs_worattled = [] + paths_to_rand_calcs_worattled = [] + for key in responses_worattled.keys(): + if key in uuids_phonon_calcs_worattled: + if uuids_phonon_calcs_worattled[key] == "phonon_dir": + for output in responses_worattled[key][2].output["dirs"]: + for item in output.resolve(store=memory_jobstore): + paths_to_phonon_calcs_worattled.append(item) + if uuids_phonon_calcs_worattled[key] == "rand_struc_dir": + for output in responses_worattled[key][2].output: + for item in output.resolve(store=memory_jobstore): + paths_to_rand_calcs_worattled.append(item) + assert len(paths_to_phonon_calcs_worattled) + len(paths_to_rand_calcs_worattled) == 2 diff --git a/tests/benchmark/test_benchmark_flows.py b/tests/benchmark/test_benchmark_flows.py index 08b78f268..f09dbc0f3 100644 --- a/tests/benchmark/test_benchmark_flows.py +++ b/tests/benchmark/test_benchmark_flows.py @@ -28,7 +28,7 @@ def test_benchmark(test_dir, clean_dir): responses = run_locally(benchmark_flow, create_folders=False, ensure_success=True) assert responses[benchmark_flow.output.uuid][1].output == pytest.approx( - 0.5716963823412201 + 0.5716963823412201, abs=0.02 ) # get list of generated plot files diff --git a/tests/benchmark/test_benchmark_jobs.py b/tests/benchmark/test_benchmark_jobs.py index af07e5419..ddd846cfc 100644 --- a/tests/benchmark/test_benchmark_jobs.py +++ b/tests/benchmark/test_benchmark_jobs.py @@ -70,7 +70,7 @@ def test_compute_bandstructure_benchmark_metrics(test_dir, clean_dir): responses = run_locally(benchmark_job, create_folders=False, ensure_success=True) assert responses[benchmark_job.output.uuid][1].output == pytest.approx( - 0.5716963823412201 + 0.5716963823412201, abs=0.02 ) # get list of generated plot files diff --git a/tests/fitting/test_fitting_jobs.py b/tests/fitting/test_fitting_jobs.py index e69de29bb..096714f86 100644 --- a/tests/fitting/test_fitting_jobs.py +++ b/tests/fitting/test_fitting_jobs.py @@ -0,0 +1 @@ +# TODO add test to check data file converting \ No newline at end of file diff --git a/tests/test_data/benchmark/DFT_phonon_band_structure.yaml b/tests/test_data/benchmark/DFT_phonon_band_structure.yaml old mode 100755 new mode 100644 index 98b593cb7..d61c01613 --- a/tests/test_data/benchmark/DFT_phonon_band_structure.yaml +++ b/tests/test_data/benchmark/DFT_phonon_band_structure.yaml @@ -11,7 +11,7 @@ reciprocal_lattice: - [ -0.19758866, 0.19758866, 0.19758866 ] # a* - [ 0.19758866, -0.19758866, 0.19758866 ] # b* - [ 0.19758866, 0.19758866, -0.19758866 ] # c* -natom: 2 +natom: 2 lattice: - [ 0.000000000000000, 2.530509572319245, 2.530509572319245 ] # a - [ 2.530509572319245, 0.000000000000000, 2.530509572319245 ] # b @@ -9720,3 +9720,4 @@ phonon: frequency: 6.3784683802 - # 6 frequency: 7.0978251775 + diff --git a/tests/test_data/benchmark/DFT_phonon_dos.yaml b/tests/test_data/benchmark/DFT_phonon_dos.yaml new file mode 100644 index 000000000..0a27502b1 --- /dev/null +++ b/tests/test_data/benchmark/DFT_phonon_dos.yaml @@ -0,0 +1,202 @@ +# Tetrahedron method + -1.2395938553 0.0000000000 + -1.1670836619 0.0000000000 + -1.0945734685 0.0000000000 + -1.0220632751 0.0000000000 + -0.9495530817 0.0000000000 + -0.8770428883 0.0000000000 + -0.8045326949 0.0000000000 + -0.7320225015 0.0000000000 + -0.6595123081 0.0000000000 + -0.5870021147 0.0000000000 + -0.5144919212 0.0000000000 + -0.4419817278 0.0000000000 + -0.3694715344 0.0000000000 + -0.2969613410 0.0000000000 + -0.2244511476 0.0000000000 + -0.1519409542 0.0000000000 + -0.0794307608 0.0000000000 + -0.0069205674 0.0000093831 + 0.0655896260 0.0001501297 + 0.1380998194 0.0004597723 + 0.2106100128 0.0009383108 + 0.2831202062 0.0015857452 + 0.3556303996 0.0024020755 + 0.4281405930 0.0033873018 + 0.5006507864 0.0045414240 + 0.5731609798 0.0058644422 + 0.6456711733 0.0073563563 + 0.7181813667 0.0102473701 + 0.7906915601 0.0158640278 + 0.8632017535 0.0202342022 + 0.9357119469 0.0238392445 + 1.0082221403 0.0276088733 + 1.0807323337 0.0315665329 + 1.1532425271 0.0359641312 + 1.2257527205 0.0411428447 + 1.2982629139 0.0473419064 + 1.3707731073 0.0568443536 + 1.4432833007 0.0643080512 + 1.5157934941 0.0715314029 + 1.5883036875 0.0789880406 + 1.6608138809 0.0866779644 + 1.7333240743 0.0966096516 + 1.8058342678 0.1064425711 + 1.8783444612 0.1170440185 + 1.9508546546 0.1300058483 + 2.0233648480 0.1428740114 + 2.0958750414 0.1560722361 + 2.1683852348 0.1705233932 + 2.2408954282 0.1880804406 + 2.3134056216 0.2050805984 + 2.3859158150 0.2229266456 + 2.4584260084 0.2446890642 + 2.5309362018 0.2700493626 + 2.6034463952 0.2948846302 + 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