From 479bf26145d8f5034f7ed9954e20b1f53b1096be Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 13 Nov 2023 19:03:24 +0100 Subject: [PATCH] Tests: Rename `structure_dict` to `task_dict` --- tests/test_elastic_emt.py | 6 +++--- tests/test_elastic_gpaw.py | 4 ++-- tests/test_elastic_lammps.py | 4 ++-- tests/test_evcurve_abinit.py | 4 ++-- tests/test_evcurve_emt.py | 4 ++-- tests/test_evcurve_gpaw.py | 4 ++-- tests/test_evcurve_lammps.py | 4 ++-- tests/test_evcurve_qe.py | 4 ++-- tests/test_evcurve_siesta.py | 4 ++-- tests/test_phonons_emt.py | 4 ++-- tests/test_phonons_gpaw.py | 4 ++-- tests/test_phonons_lammps.py | 4 ++-- tests/test_quasiharmonic_emt.py | 4 ++-- tests/test_quasiharmonic_lammps.py | 4 ++-- 14 files changed, 29 insertions(+), 29 deletions(-) diff --git a/tests/test_elastic_emt.py b/tests/test_elastic_emt.py index c6460153..7c6d0ccf 100644 --- a/tests/test_elastic_emt.py +++ b/tests/test_elastic_emt.py @@ -9,15 +9,15 @@ class TestElastic(unittest.TestCase): def test_calc_elastic(self): - calculator = calculator = ElasticMatrixWorkflow( + calculator = ElasticMatrixWorkflow( structure=bulk("Al", a=4.0, cubic=True), num_of_point=5, eps_range=0.005, sqrt_eta=True, fit_order=2 ) - structure_dict = calculator.generate_structures() - result_dict = evaluate_with_ase(structure_dict, ase_calculator=EMT()) + task_dict = calculator.generate_structures() + result_dict = evaluate_with_ase(task_dict=task_dict, ase_calculator=EMT()) elastic_dict = calculator.analyse_structures(output_dict=result_dict) self.assertTrue(np.isclose(elastic_dict["C"][0, 0], 52.62435421)) self.assertTrue(np.isclose(elastic_dict["C"][0, 1], 32.6743838)) diff --git a/tests/test_elastic_gpaw.py b/tests/test_elastic_gpaw.py index 5b430048..57b620f0 100644 --- a/tests/test_elastic_gpaw.py +++ b/tests/test_elastic_gpaw.py @@ -25,9 +25,9 @@ def test_calc_elastic(self): sqrt_eta=True, fit_order=2 ) - structure_dict = calculator.generate_structures() + task_dict = calculator.generate_structures() result_dict = evaluate_with_ase( - task_dict=structure_dict, + task_dict=task_dict, ase_calculator=GPAW( xc="PBE", mode=PW(300), diff --git a/tests/test_elastic_lammps.py b/tests/test_elastic_lammps.py index 0f4568b2..d2de232c 100644 --- a/tests/test_elastic_lammps.py +++ b/tests/test_elastic_lammps.py @@ -36,9 +36,9 @@ def test_calc_elastic(self): sqrt_eta=True, fit_order=2 ) - structure_dict = calculator.generate_structures() + task_dict = calculator.generate_structures() result_dict = evaluate_with_lammps( - task_dict=structure_dict, + task_dict=task_dict, potential_dataframe=df_pot_selected, ) elastic_dict = calculator.analyse_structures(output_dict=result_dict) diff --git a/tests/test_evcurve_abinit.py b/tests/test_evcurve_abinit.py index 9e65cf48..704c294a 100644 --- a/tests/test_evcurve_abinit.py +++ b/tests/test_evcurve_abinit.py @@ -43,9 +43,9 @@ def test_calc_evcurve(self): axes=['x', 'y', 'z'], strains=None, ) - structure_dict = calculator.generate_structures() + task_dict = calculator.generate_structures() result_dict = evaluate_with_ase( - task_dict=structure_dict, + task_dict=task_dict, ase_calculator=Abinit( label='abinit_evcurve', nbands=32, diff --git a/tests/test_evcurve_emt.py b/tests/test_evcurve_emt.py index f749e64d..558b69b1 100644 --- a/tests/test_evcurve_emt.py +++ b/tests/test_evcurve_emt.py @@ -18,8 +18,8 @@ def test_calc_evcurve(self): axes=['x', 'y', 'z'], strains=None, ) - structure_dict = calculator.generate_structures() - result_dict = evaluate_with_ase(task_dict=structure_dict, ase_calculator=EMT()) + task_dict = calculator.generate_structures() + result_dict = evaluate_with_ase(task_dict=task_dict, ase_calculator=EMT()) fit_dict = calculator.analyse_structures(output_dict=result_dict) self.assertTrue(np.isclose(fit_dict['volume_eq'], 63.72615218844302)) self.assertTrue(np.isclose(fit_dict['bulkmodul_eq'], 39.544084907317895)) diff --git a/tests/test_evcurve_gpaw.py b/tests/test_evcurve_gpaw.py index c8c76753..3171438b 100644 --- a/tests/test_evcurve_gpaw.py +++ b/tests/test_evcurve_gpaw.py @@ -28,9 +28,9 @@ def test_calc_evcurve(self): axes=['x', 'y', 'z'], strains=None, ) - structure_dict = calculator.generate_structures() + task_dict = calculator.generate_structures() result_dict = evaluate_with_ase( - task_dict=structure_dict, + task_dict=task_dict, ase_calculator=GPAW( xc="PBE", mode=PW(300), diff --git a/tests/test_evcurve_lammps.py b/tests/test_evcurve_lammps.py index e7c332d6..91871557 100644 --- a/tests/test_evcurve_lammps.py +++ b/tests/test_evcurve_lammps.py @@ -39,9 +39,9 @@ def test_calc_evcurve(self): axes=['x', 'y', 'z'], strains=None, ) - structure_dict = calculator.generate_structures() + task_dict = calculator.generate_structures() result_dict = evaluate_with_lammps( - task_dict=structure_dict, + task_dict=task_dict, potential_dataframe=df_pot_selected, ) fit_dict = calculator.analyse_structures(output_dict=result_dict) diff --git a/tests/test_evcurve_qe.py b/tests/test_evcurve_qe.py index 87187277..359eb3c9 100644 --- a/tests/test_evcurve_qe.py +++ b/tests/test_evcurve_qe.py @@ -46,9 +46,9 @@ def test_calc_evcurve(self): axes=['x', 'y', 'z'], strains=None, ) - structure_dict = calculator.generate_structures() + task_dict = calculator.generate_structures() result_dict = evaluate_with_ase( - task_dict=structure_dict, + task_dict=task_dict, ase_calculator=Espresso( pseudopotentials=pseudopotentials, tstress=True, diff --git a/tests/test_evcurve_siesta.py b/tests/test_evcurve_siesta.py index ef1eb456..a269e2f3 100644 --- a/tests/test_evcurve_siesta.py +++ b/tests/test_evcurve_siesta.py @@ -47,9 +47,9 @@ def test_calc_evcurve(self): axes=['x', 'y', 'z'], strains=None, ) - structure_dict = calculator.generate_structures() + task_dict = calculator.generate_structures() result_dict = evaluate_with_ase( - task_dict=structure_dict, + task_dict=task_dict, ase_calculator=Siesta( label="siesta", xc="PBE", diff --git a/tests/test_phonons_emt.py b/tests/test_phonons_emt.py index 5bed842e..1cffe371 100644 --- a/tests/test_phonons_emt.py +++ b/tests/test_phonons_emt.py @@ -18,8 +18,8 @@ def test_calc_phonons(self): primitive_matrix=None, number_of_snapshots=None, ) - structure_dict = calculator.generate_structures() - result_dict = evaluate_with_ase(task_dict=structure_dict, ase_calculator=EMT()) + task_dict = calculator.generate_structures() + result_dict = evaluate_with_ase(task_dict=task_dict, ase_calculator=EMT()) mesh_dict, dos_dict = calculator.analyse_structures(output_dict=result_dict) self.assertEqual((324, 324), calculator.get_hesse_matrix().shape) self.assertTrue('qpoints' in mesh_dict.keys()) diff --git a/tests/test_phonons_gpaw.py b/tests/test_phonons_gpaw.py index ba0a1d2c..1bf46be0 100644 --- a/tests/test_phonons_gpaw.py +++ b/tests/test_phonons_gpaw.py @@ -27,9 +27,9 @@ def test_calc_phonons(self): primitive_matrix=None, number_of_snapshots=None, ) - structure_dict = calculator.generate_structures() + task_dict = calculator.generate_structures() result_dict = evaluate_with_ase( - task_dict=structure_dict, + task_dict=task_dict, ase_calculator=GPAW( xc="PBE", mode=PW(300), diff --git a/tests/test_phonons_lammps.py b/tests/test_phonons_lammps.py index d74fa4f5..529f2b3e 100644 --- a/tests/test_phonons_lammps.py +++ b/tests/test_phonons_lammps.py @@ -38,9 +38,9 @@ def test_calc_phonons(self): primitive_matrix=None, number_of_snapshots=None, ) - structure_dict = calculator.generate_structures() + task_dict = calculator.generate_structures() result_dict = evaluate_with_lammps( - task_dict=structure_dict, + task_dict=task_dict, potential_dataframe=df_pot_selected, ) mesh_dict, dos_dict = calculator.analyse_structures(output_dict=result_dict) diff --git a/tests/test_quasiharmonic_emt.py b/tests/test_quasiharmonic_emt.py index f7f50042..08a80520 100644 --- a/tests/test_quasiharmonic_emt.py +++ b/tests/test_quasiharmonic_emt.py @@ -20,9 +20,9 @@ def test_calc_phonons(self): primitive_matrix=None, number_of_snapshots=None, ) - structure_dict = calculator.generate_structures() + task_dict = calculator.generate_structures() result_dict = evaluate_with_ase( - task_dict=structure_dict, + task_dict=task_dict, ase_calculator=EMT() ) eng_internal_dict, mesh_collect_dict, dos_collect_dict = calculator.analyse_structures(output_dict=result_dict) diff --git a/tests/test_quasiharmonic_lammps.py b/tests/test_quasiharmonic_lammps.py index 4a99948e..7c06ac47 100644 --- a/tests/test_quasiharmonic_lammps.py +++ b/tests/test_quasiharmonic_lammps.py @@ -40,9 +40,9 @@ def test_calc_phonons(self): primitive_matrix=None, number_of_snapshots=None, ) - structure_dict = calculator.generate_structures() + task_dict = calculator.generate_structures() result_dict = evaluate_with_lammps( - task_dict=structure_dict, + task_dict=task_dict, potential_dataframe=df_pot_selected, ) eng_internal_dict, mesh_collect_dict, dos_collect_dict = calculator.analyse_structures(output_dict=result_dict)