From 2b2681c7ad8cf2fcfaf6c44223e1bc06715182d7 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Sat, 6 Jan 2024 10:21:03 +0100 Subject: [PATCH] updates --- docs/source/materialproperties.md | 6 +++--- docs/source/workflows.md | 4 ++-- notebooks/lammps_workflows.ipynb | 4 ++-- notebooks/thermal_expansion_with_lammps.ipynb | 6 +++--- tests/test_evcurve_ase_abinit.py | 2 +- tests/test_evcurve_ase_emt.py | 2 +- tests/test_evcurve_ase_gpaw.py | 2 +- tests/test_evcurve_ase_lammps.py | 2 +- tests/test_evcurve_ase_matgl.py | 2 +- tests/test_evcurve_lammps.py | 2 +- tests/test_quasiharmonic_ase_emt.py | 4 ++-- tests/test_quasiharmonic_ase_matgl.py | 4 ++-- tests/test_quasiharmonic_lammps.py | 4 ++-- 13 files changed, 22 insertions(+), 22 deletions(-) diff --git a/docs/source/materialproperties.md b/docs/source/materialproperties.md index adc6dfc8..f41feeea 100644 --- a/docs/source/materialproperties.md +++ b/docs/source/materialproperties.md @@ -382,7 +382,7 @@ import numpy as np workflow_ev.analyse_structures(output_dict=result_dict) thermal_properties_dict = workflow_ev.get_thermal_properties( temperatures=np.arange(1, 1500, 50), - output=["temperatures", "volumes"], + output_keys=["temperatures", "volumes"], ) temperatures_ev, volume_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"] ``` @@ -461,7 +461,7 @@ and `get_thermal_properties()` functions: workflow_qh.analyse_structures(output_dict=result_dict) thermal_properties_dict_qm = workflow_qh.get_thermal_properties( temperatures=np.arange(1, 1500, 50), - output=["temperatures", "volumes"], + output_keys=["temperatures", "volumes"], quantum_mechanical=True ) temperatures_qh_qm, volume_qh_qm = thermal_properties_dict_qm["temperatures"], thermal_properties_dict_qm["volumes"] @@ -471,7 +471,7 @@ Here the extension `_qm` indicates that the quantum-mechanical harmonic oszillat ``` thermal_properties_dict_cl = workflow_qh.get_thermal_properties( temperatures=np.arange(1, 1500, 50), - output=["temperatures", "volumes"], + output_keys=["temperatures", "volumes"], quantum_mechanical=False, ) temperatures_qh_cl, volume_qh_cl = thermal_properties_dict_cl["temperatures"], thermal_properties_dict_cl["volumes"] diff --git a/docs/source/workflows.md b/docs/source/workflows.md index 4726ba4e..985af6e3 100644 --- a/docs/source/workflows.md +++ b/docs/source/workflows.md @@ -109,7 +109,7 @@ thermal_properties_dict = workflow.get_thermal_properties( t_step=50, temperatures=None, constant_volume=False, - output=["temperatures", "volumes"], + output_keys=["temperatures", "volumes"], ) temperatures, volumes = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"] ``` @@ -639,7 +639,7 @@ tp_dict = workflow.get_thermal_properties( band_indices=None, is_projection=False, quantum_mechanical=True, - output=["temperatures", "volumes"], + output_keys=["temperatures", "volumes"], ) temperatures, volumes = tp_dict["temperatures"], tp_dict["volumes"] ``` diff --git a/notebooks/lammps_workflows.ipynb b/notebooks/lammps_workflows.ipynb index 6892ac16..8e0f779d 100644 --- a/notebooks/lammps_workflows.ipynb +++ b/notebooks/lammps_workflows.ipynb @@ -277,7 +277,7 @@ " t_max=1500, \n", " t_step=50, \n", " constant_volume=False,\n", - " output=[\"temperatures\", \"volumes\"],\n", + " output_keys=[\"temperatures\", \"volumes\"],\n", ")\n", "temperatures, volumes = thermal_properties_dict[\"temperatures\"], thermal_properties_dict[\"volumes\"]" ] @@ -3078,7 +3078,7 @@ " band_indices=None,\n", " is_projection=False,\n", " quantum_mechanical=True,\n", - " output=[\"temperatures\", \"volumes\"],\n", + " output_keys=[\"temperatures\", \"volumes\"],\n", ")\n", "temperatures, volumes = tp_dict[\"temperatures\"], tp_dict[\"volumes\"]" ] diff --git a/notebooks/thermal_expansion_with_lammps.ipynb b/notebooks/thermal_expansion_with_lammps.ipynb index fae701bb..3290f43f 100644 --- a/notebooks/thermal_expansion_with_lammps.ipynb +++ b/notebooks/thermal_expansion_with_lammps.ipynb @@ -350,7 +350,7 @@ "workflow_ev.analyse_structures(output_dict=result_dict)\n", "thermal_properties_dict = workflow_ev.get_thermal_properties(\n", " temperatures=np.arange(1, 1500, 50),\n", - " output=[\"temperatures\", \"volumes\"],\n", + " output_keys=[\"temperatures\", \"volumes\"],\n", ")\n", "temperatures_ev, volume_ev = thermal_properties_dict[\"temperatures\"], thermal_properties_dict[\"volumes\"]" ] @@ -504,7 +504,7 @@ "workflow_qh.analyse_structures(output_dict=result_dict)\n", "thermal_properties_dict_qm = workflow_qh.get_thermal_properties(\n", " temperatures=np.arange(1, 1500, 50),\n", - " output=[\"temperatures\", \"volumes\"],\n", + " output_keys=[\"temperatures\", \"volumes\"],\n", " quantum_mechanical=True\n", ")\n", "temperatures_qh_qm, volume_qh_qm = thermal_properties_dict_qm[\"temperatures\"], thermal_properties_dict_qm[\"volumes\"]" @@ -527,7 +527,7 @@ "source": [ "thermal_properties_dict_cl = workflow_qh.get_thermal_properties(\n", " temperatures=np.arange(1, 1500, 50),\n", - " output=[\"temperatures\", \"volumes\"],\n", + " output_keys=[\"temperatures\", \"volumes\"],\n", " quantum_mechanical=False,\n", ")\n", "temperatures_qh_cl, volume_qh_cl = thermal_properties_dict_cl[\"temperatures\"], thermal_properties_dict_cl[\"volumes\"]" diff --git a/tests/test_evcurve_ase_abinit.py b/tests/test_evcurve_ase_abinit.py index 559f9095..2cee3879 100644 --- a/tests/test_evcurve_ase_abinit.py +++ b/tests/test_evcurve_ase_abinit.py @@ -58,7 +58,7 @@ def test_calc_evcurve(self): fit_dict = workflow.analyse_structures(output_dict=result_dict) thermal_properties_dict = workflow.get_thermal_properties( temperatures=[100, 1000], - output=["temperatures", "volumes"] + output_keys=["temperatures", "volumes"] ) temperatures_ev, volumes_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"] self.assertTrue(all(validate_fitdict(fit_dict=fit_dict))) diff --git a/tests/test_evcurve_ase_emt.py b/tests/test_evcurve_ase_emt.py index 4d24a39e..015cb630 100644 --- a/tests/test_evcurve_ase_emt.py +++ b/tests/test_evcurve_ase_emt.py @@ -32,7 +32,7 @@ def test_calc_evcurve(self): fit_dict = workflow.analyse_structures(output_dict=result_dict) thermal_properties_dict = workflow.get_thermal_properties( temperatures=[100, 1000], - output=["temperatures", "volumes"] + output_keys=["temperatures", "volumes"] ) temperatures_ev, volumes_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"] self.assertTrue(np.isclose(fit_dict['volume_eq'], 63.72747170239313)) diff --git a/tests/test_evcurve_ase_gpaw.py b/tests/test_evcurve_ase_gpaw.py index 0016d14c..f124a055 100644 --- a/tests/test_evcurve_ase_gpaw.py +++ b/tests/test_evcurve_ase_gpaw.py @@ -40,7 +40,7 @@ def test_calc_evcurve(self): fit_dict = workflow.analyse_structures(output_dict=result_dict) thermal_properties_dict = workflow.get_thermal_properties( temperatures=[100, 1000], - output=["temperatures", "volumes"] + output_keys=["temperatures", "volumes"] ) temperatures_ev, volumes_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"] self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.44252286131331, atol=1e-04)) diff --git a/tests/test_evcurve_ase_lammps.py b/tests/test_evcurve_ase_lammps.py index fb319237..2caaef5a 100644 --- a/tests/test_evcurve_ase_lammps.py +++ b/tests/test_evcurve_ase_lammps.py @@ -58,7 +58,7 @@ def test_calc_evcurve(self): fit_dict = workflow.analyse_structures(output_dict=result_dict) thermal_properties_dict = workflow.get_thermal_properties( temperatures=[100, 1000], - output=["temperatures", "volumes"] + output_keys=["temperatures", "volumes"] ) temperatures_ev, volumes_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"] self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.29753110818122)) diff --git a/tests/test_evcurve_ase_matgl.py b/tests/test_evcurve_ase_matgl.py index f468d26b..12947c0f 100644 --- a/tests/test_evcurve_ase_matgl.py +++ b/tests/test_evcurve_ase_matgl.py @@ -47,7 +47,7 @@ def test_calc_evcurve(self): fit_dict = workflow.analyse_structures(output_dict=result_dict) thermal_properties_dict = workflow.get_thermal_properties( temperatures=[100, 1000], - output=["temperatures", "volumes"] + output_keys=["temperatures", "volumes"] ) temperatures_ev, volumes_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"] self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.56048874824006, atol=1e-04)) diff --git a/tests/test_evcurve_lammps.py b/tests/test_evcurve_lammps.py index 8b114fa0..a57da44d 100644 --- a/tests/test_evcurve_lammps.py +++ b/tests/test_evcurve_lammps.py @@ -49,7 +49,7 @@ def test_calc_evcurve(self): fit_dict = workflow.analyse_structures(output_dict=result_dict) thermal_properties_dict = workflow.get_thermal_properties( temperatures=[100, 1000], - output=["temperatures", "volumes"] + output_keys=["temperatures", "volumes"] ) temperatures_ev, volumes_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"] self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.43019853103964)) diff --git a/tests/test_quasiharmonic_ase_emt.py b/tests/test_quasiharmonic_ase_emt.py index 3eabff28..e8e6df64 100644 --- a/tests/test_quasiharmonic_ase_emt.py +++ b/tests/test_quasiharmonic_ase_emt.py @@ -38,13 +38,13 @@ def test_calc_phonons(self): tp_collect_dict = workflow.get_thermal_properties(t_min=1, t_max=1500, t_step=50, temperatures=None) thermal_properties_dict = workflow.get_thermal_properties( temperatures=[100, 1000], - output=["temperatures", "volumes"], + output_keys=["temperatures", "volumes"], quantum_mechanical=True ) temperatures_qh_qm, volumes_qh_qm = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"] thermal_properties_dict = workflow.get_thermal_properties( temperatures=[100, 1000], - output=["temperatures", "volumes"], + output_keys=["temperatures", "volumes"], quantum_mechanical=False ) temperatures_qh_cl, volumes_qh_cl = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"] diff --git a/tests/test_quasiharmonic_ase_matgl.py b/tests/test_quasiharmonic_ase_matgl.py index 110a3feb..910cf551 100644 --- a/tests/test_quasiharmonic_ase_matgl.py +++ b/tests/test_quasiharmonic_ase_matgl.py @@ -50,13 +50,13 @@ def test_calc_phonons(self): tp_collect_dict = workflow.get_thermal_properties(t_min=1, t_max=501, t_step=50, temperatures=None) thermal_properties_dict = workflow.get_thermal_properties( temperatures=[100, 500], - output=["temperatures", "volumes"], + output_keys=["temperatures", "volumes"], quantum_mechanical=True ) temperatures_qh_qm, volumes_qh_qm = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"] thermal_properties_dict = workflow.get_thermal_properties( temperatures=[100, 500], - output=["temperatures", "volumes"], + output_keys=["temperatures", "volumes"], quantum_mechanical=False ) temperatures_qh_cl, volumes_qh_cl = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"] diff --git a/tests/test_quasiharmonic_lammps.py b/tests/test_quasiharmonic_lammps.py index ebaff5a0..1d1380b2 100644 --- a/tests/test_quasiharmonic_lammps.py +++ b/tests/test_quasiharmonic_lammps.py @@ -71,13 +71,13 @@ def test_calc_phonons(self): self.assertTrue(tp_collect_dict["volumes"][0] > 66.7) thermal_properties_dict = workflow.get_thermal_properties( temperatures=[100, 1000], - output=["temperatures", "volumes"], + output_keys=["temperatures", "volumes"], quantum_mechanical=True ) temperatures_qh_qm, volumes_qh_qm = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"] thermal_properties_dict = workflow.get_thermal_properties( temperatures=[100, 1000], - output=["temperatures", "volumes"], + output_keys=["temperatures", "volumes"], quantum_mechanical=False ) temperatures_qh_cl, volumes_qh_cl = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]