From 2115ac254b4de39180c287e1e67335578417aeb8 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Mon, 20 May 2024 13:51:20 +0100 Subject: [PATCH 1/8] Plotting robustness; allow unrecognised distortion names (in case user renames), and add tests --- shakenbreak/plotting.py | 33 +-- ...ot_defect_with_unrecognised_distortion.png | Bin 0 -> 346844 bytes .../Va_O1_1/Bond_Distortion_-10.0%/CONTCAR | 167 +++++++++++++++ .../Va_O1_1/Bond_Distortion_-20.0%/CONTCAR | 167 +++++++++++++++ .../Va_O1_1/Bond_Distortion_-30.0%/CONTCAR | 167 +++++++++++++++ .../Va_O1_1/Bond_Distortion_-40.0%/CONTCAR | 167 +++++++++++++++ .../Va_O1_1/Bond_Distortion_-50.0%/CONTCAR | 167 +++++++++++++++ .../Va_O1_1/Bond_Distortion_-60.0%/CONTCAR | 167 +++++++++++++++ .../vasp/Va_O1_1/Bond_Distortion_0.0%/CONTCAR | 167 +++++++++++++++ .../Va_O1_1/Bond_Distortion_10.0%/CONTCAR | 167 +++++++++++++++ .../Va_O1_1/Bond_Distortion_20.0%/CONTCAR | 167 +++++++++++++++ .../Va_O1_1/Bond_Distortion_30.0%/CONTCAR | 167 +++++++++++++++ .../Va_O1_1/Bond_Distortion_40.0%/CONTCAR | 167 +++++++++++++++ .../Va_O1_1/Bond_Distortion_50.0%/CONTCAR | 167 +++++++++++++++ .../Va_O1_1/Bond_Distortion_60.0%/CONTCAR | 167 +++++++++++++++ .../data/vasp/Va_O1_1/Rattled_from_+2/CONTCAR | 167 +++++++++++++++ tests/data/vasp/Va_O1_1/Unperturbed/CONTCAR | 167 +++++++++++++++ tests/data/vasp/Va_O1_1/Va_O1_1.yaml | 17 ++ tests/test_plotting.py | 192 ++++++++---------- 19 files changed, 2624 insertions(+), 123 deletions(-) create mode 100644 tests/data/remote_baseline_plots/Va_O1_1_plot_defect_with_unrecognised_distortion.png create mode 100644 tests/data/vasp/Va_O1_1/Bond_Distortion_-10.0%/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Bond_Distortion_-20.0%/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Bond_Distortion_-30.0%/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Bond_Distortion_-40.0%/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Bond_Distortion_-50.0%/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Bond_Distortion_-60.0%/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Bond_Distortion_0.0%/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Bond_Distortion_10.0%/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Bond_Distortion_20.0%/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Bond_Distortion_30.0%/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Bond_Distortion_40.0%/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Bond_Distortion_50.0%/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Bond_Distortion_60.0%/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Rattled_from_+2/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Unperturbed/CONTCAR create mode 100644 tests/data/vasp/Va_O1_1/Va_O1_1.yaml diff --git a/shakenbreak/plotting.py b/shakenbreak/plotting.py index 8226a27..14775f0 100644 --- a/shakenbreak/plotting.py +++ b/shakenbreak/plotting.py @@ -213,7 +213,7 @@ def _purge_data_dicts( """ Purges dictionaries of displacements and energies so that they are consistent (i.e. contain data for same distortions). - To achieve this, it removes any data point from disp_dict if its energy is not + To achieve this, it removes any data point from ``disp_dict`` if its energy is not in the energy dict (this may be due to relaxation not converged). Args: @@ -334,8 +334,8 @@ def _get_displacement_dict( disp_dict, energies_dict = _purge_data_dicts( disp_dict=disp_dict, energies_dict=energies_dict, - ) # make disp and energies dict consistent by removing any data point - # if its energy is not in the energy dict and viceversa + ) # make disp and energies dict consistent by removing any data point from disp_dict + # if its energy is not in the energy dict (this may be due to relaxation not converged etc) else: warnings.warn( "Structure comparison algorithm struggled matching lattices. " @@ -389,7 +389,7 @@ def _format_datapoints_from_other_chargestates( keys.append(float(entry.split("%")[0]) / 100) elif isinstance(entry, str) and ("Rattled_from_" in entry or "Dimer_from_" in entry): keys.append(0.0) # Rattled and Dimer will be plotted at x = 0.0 - elif entry == "Rattled" or entry == "Dimer": # add 0.0 for Rattled + elif entry in ["Rattled", "Dimer"]: # add 0.0 for Rattled # (to avoid problems when sorting distortions) keys.append(0.0) else: @@ -398,7 +398,7 @@ def _format_datapoints_from_other_chargestates( if disp_dict: # Sort displacements in same order as distortions and energies, # for proper color mapping - sorted_disp = [disp_dict[k] for k in energies_dict["distortions"] if k in disp_dict] + sorted_disp = [disp_dict.get(k, None) for k in energies_dict["distortions"]] # Save the values of the displacements from *other charge states* # As the displacements will be re-sorted -> we'll need to # find the index of t @@ -720,6 +720,17 @@ def _format_colorbar( return cbar +def _parse_other_charge_state_label(distortion_key: str) -> tuple: + try: + other_charge_state = int(distortion_key.split("_")[-1]) + label = f"From {'+' if other_charge_state > 0 else ''}{other_charge_state} charge state" + except ValueError: + other_charge_state = distortion_key.split("_")[-1] + label = f"From {other_charge_state}" + + return label + + # Main plotting functions: def plot_all_defects( defect_charges_dict: dict, @@ -1364,7 +1375,6 @@ def plot_colorbar( ] ) for i, j in zip(imported_indices.keys(), range(other_charges)): - other_charge_state = int(list(energies_dict["distortions"].keys())[i].split("_")[-1]) sorted_i = imported_indices[i] # index for the sorted dicts ax.scatter( # plot any datapoints where disp could not be determined as black np.array(keys)[i], @@ -1382,8 +1392,9 @@ def plot_colorbar( cmap=(colormap if isinstance(sorted_disp[sorted_i], float) else None), norm=norm if isinstance(sorted_disp[sorted_i], float) else None, alpha=1, - label=f"From {'+' if other_charge_state > 0 else ''}{other_charge_state} " - f"charge state", + label=_parse_other_charge_state_label( + list(energies_dict["distortions"].keys())[i] + ), ) # Plot reference energy @@ -1668,7 +1679,7 @@ def plot_datasets( ) if len(sorted_distortions) > 0 and [ - key for key in dataset["distortions"] if (key != "Rattled" and key != "Dimer") + key for key in dataset["distortions"] if key not in ["Rattled", "Dimer"] ]: # more than just Rattled if imported_indices: # Exclude datapoints from other charge states non_imported_sorted_indices = [ @@ -1697,7 +1708,6 @@ def plot_datasets( ] # number of other charge states whose distortions have been imported ) for i, j in zip(imported_indices, range(other_charges)): - other_charge_state = int(list(dataset["distortions"].keys())[i].split("_")[-1]) ax.scatter( # distortions from other charge states np.array(keys)[i], list(dataset["distortions"].values())[i], @@ -1712,8 +1722,7 @@ def plot_datasets( j ], # different markers for 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zjvJQi!~AZkxnExLZ+A(@ZhuIuKAfdXZn(s^xci0wD1Nr3YU)$rhUfrPWj7K0I*o6O zQP-CHK5l!K%i3-}Wfnm9_!J0@ZjqywUb+FhKW5(?v=t9(b8q7xnXtxAb@?&xs>H?e z%e3!bJl-|?MW|$QBRhB(!VL~ZPJS72K6iI4zv8osmtT{1KZh(xVFTdpDArW`P%f&@ zC(i8R?#HO~cbo_^m!)v~dv?moO}4f#?26%qvu`Bf+5_I$ac7TliS{2@b2krjK|a5| z#;Ax^HhUV~<`=WY)TkTl651oW_x7VYUL9XI&1db7j$?pHYD>e~3-)L5LtHisiMe0y zup3e`ckVQ~J@pV-Yp;2{9n_XrWnuK5Ks^a{@UV+Z*Z4NTzOY-z&Ut;g(Jd`uHYI8^ z@cvlm2<(nEH+W7EDg|ZaW`Y8Gr*}4@_FH^mlc}N~YK#LWb488al5&&nQreWo-%k6d zyXd#dt-OueL|dv|BNwl{!nGJB=At_M=oRH`yMx|E*>}f_sUI1|;l(9?Tz9gV883cc zc`uT`nwXe3DLoa;hH8cV$mCx@HbkZjZ+-pBE^=&DXZgFT$3OqPtY0`4`~UgV&o_ia z?Vr*8f1f6*{@(}xvjzpl|Jma>7yRGr|LpO9_W0jw_`mJ(|3}NYU Date: Mon, 20 May 2024 15:24:59 +0100 Subject: [PATCH 2/8] Update test --- tests/test_energy_lowering_distortions.py | 412 ++++++---------------- 1 file changed, 116 insertions(+), 296 deletions(-) diff --git a/tests/test_energy_lowering_distortions.py b/tests/test_energy_lowering_distortions.py index 321dd88..48ef8c4 100644 --- a/tests/test_energy_lowering_distortions.py +++ b/tests/test_energy_lowering_distortions.py @@ -83,9 +83,7 @@ def setUp(self): self.orig_castep_0pt3_files = os.listdir( self.CASTEP_DATA_DIR + "/vac_1_Cd_0/Bond_Distortion_30.0%" ) - self.orig_cp2k_0pt3_files = os.listdir( - self.CP2K_DATA_DIR + "/vac_1_Cd_0/Bond_Distortion_30.0%" - ) + self.orig_cp2k_0pt3_files = os.listdir(self.CP2K_DATA_DIR + "/vac_1_Cd_0/Bond_Distortion_30.0%") self.orig_fhi_aims_0pt3_files = os.listdir( self.FHI_AIMS_DATA_DIR + "/vac_1_Cd_0/Bond_Distortion_30.0%" ) @@ -124,15 +122,9 @@ def tearDown(self): ): if_present_rm(os.path.join(data_dir, "vac_1_Cd_0", defect_dir)) - for file in os.listdir( - os.path.join(data_dir, "vac_1_Cd_0", "Bond_Distortion_30.0%") - ): + for file in os.listdir(os.path.join(data_dir, "vac_1_Cd_0", "Bond_Distortion_30.0%")): if file not in orig_files: - if_present_rm( - os.path.join( - data_dir, "vac_1_Cd_0", "Bond_Distortion_30.0%", file - ) - ) + if_present_rm(os.path.join(data_dir, "vac_1_Cd_0", "Bond_Distortion_30.0%", file)) def test__format_distortion_directory_name(self): self.assertEqual( @@ -191,7 +183,14 @@ def test_read_defects_directories(self): defect_charges_dict = {**defect_charges_dict_cdte, **defect_charges_dict_tio2} self.assertDictEqual( defect_charges_dict, - {"v_O_s1": [0], 'v_Ca_s0': [0], "vac_1_Ti": [0], "vac_1_Cd": [0], "v_Ge_s16": [0]} + { + "v_O_s1": [0], + "v_Ca_s0": [0], + "vac_1_Ti": [0], + "vac_1_Cd": [0], + "v_Ge_s16": [0], + "Va_O1": [1], + }, ) for i in self.defect_folders_list: @@ -208,8 +207,9 @@ def test_read_defects_directories(self): "vac_1_Cd": [0], "vac_1_Ti": [0], "v_O_s1": [0], - 'v_Ca_s0': [0], + "v_Ca_s0": [0], "v_Ge_s16": [0], + "Va_O1": [1], } self.assertEqual( defect_charges_dict.keys(), @@ -224,14 +224,10 @@ def test_get_energy_lowering_distortions(self): as write_retest_inputs and the internal functions called by get_energy_lowering_distortions() """ - with patch("builtins.print") as mock_print, warnings.catch_warnings( - record=True - ) as w: + with patch("builtins.print") as mock_print, warnings.catch_warnings(record=True) as w: warnings.filterwarnings("ignore", category=DeprecationWarning) - low_energy_defects_dict = ( - energy_lowering_distortions.get_energy_lowering_distortions( - self.defect_charges_dict, self.VASP_CDTE_DATA_DIR - ) + low_energy_defects_dict = energy_lowering_distortions.get_energy_lowering_distortions( + self.defect_charges_dict, self.VASP_CDTE_DATA_DIR ) mock_print.assert_any_call("\nvac_1_Cd") mock_print.assert_any_call( @@ -266,18 +262,14 @@ def test_get_energy_lowering_distortions(self): "No energy lowering distortion with energy difference greater than min_e_diff = " "0.05 eV found for Int_Cd_2 with charge +1." ) - mock_print.assert_any_call( - "\nComparing and pruning defect structures across charge states..." - ) + mock_print.assert_any_call("\nComparing and pruning defect structures across charge states...") mock_print.assert_any_call( "Problem parsing structures for vac_1_Cd_-1. This species will be skipped and will " "not be included in low_energy_defects (check relaxation folders with CONTCARs " "are present)." # check this is skipped if no data ) user_warnings = [warning for warning in w if warning.category == UserWarning] - self.assertEqual( - len(user_warnings), 2 - ) # No Int_Cd_2_+1 data and parsing not possible + self.assertEqual(len(user_warnings), 2) # No Int_Cd_2_+1 data and parsing not possible self.assertIn( "Energies could not be parsed for defect 'Int_Cd_2_+1' in " f"'{self.VASP_CDTE_DATA_DIR}'. If these directories are correct, " @@ -299,23 +291,17 @@ def test_get_energy_lowering_distortions(self): low_energy_defects_dict["vac_1_Cd"][0]["energy_diffs"], [-0.7551820700000178], ) - self.assertEqual( - low_energy_defects_dict["vac_1_Cd"][0]["bond_distortions"], [-0.55] - ) + self.assertEqual(low_energy_defects_dict["vac_1_Cd"][0]["bond_distortions"], [-0.55]) self.assertEqual( low_energy_defects_dict["vac_1_Cd"][0]["structures"], [self.V_Cd_minus_0pt55_structure], ) - self.assertEqual( - low_energy_defects_dict["vac_1_Cd"][0]["excluded_charges"], set() - ) + self.assertEqual(low_energy_defects_dict["vac_1_Cd"][0]["excluded_charges"], set()) # test verbose=False output: with patch("builtins.print") as mock_print: - low_energy_defects_dict = ( - energy_lowering_distortions.get_energy_lowering_distortions( - self.defect_charges_dict, self.VASP_CDTE_DATA_DIR, verbose=False - ) + low_energy_defects_dict = energy_lowering_distortions.get_energy_lowering_distortions( + self.defect_charges_dict, self.VASP_CDTE_DATA_DIR, verbose=False ) # same call as before, just with verbose=False mock_print.assert_not_called_with( "vac_1_Cd_0: Energy difference between minimum, found with -0.55 bond distortion, " @@ -327,14 +313,10 @@ def test_get_energy_lowering_distortions(self): ) # test min_e_diff kwarg: - with patch("builtins.print") as mock_print, warnings.catch_warnings( - record=True - ) as w: + with patch("builtins.print") as mock_print, warnings.catch_warnings(record=True) as w: warnings.filterwarnings("ignore", category=DeprecationWarning) - low_energy_defects_dict = ( - energy_lowering_distortions.get_energy_lowering_distortions( - self.defect_charges_dict, self.VASP_CDTE_DATA_DIR, min_e_diff=0.8 - ) + low_energy_defects_dict = energy_lowering_distortions.get_energy_lowering_distortions( + self.defect_charges_dict, self.VASP_CDTE_DATA_DIR, min_e_diff=0.8 ) mock_print.assert_any_call("\nvac_1_Cd") mock_print.assert_any_call( @@ -348,12 +330,8 @@ def test_get_energy_lowering_distortions(self): "with charge -1." ) mock_print.assert_any_call("\nInt_Cd_2") - user_warnings = [ - warning for warning in w if warning.category == UserWarning - ] - self.assertEqual( - len(user_warnings), 2 - ) # No Int_Cd_2_+1 data and parsing not possible + user_warnings = [warning for warning in w if warning.category == UserWarning] + self.assertEqual(len(user_warnings), 2) # No Int_Cd_2_+1 data and parsing not possible self.assertIn( "Energies could not be parsed for defect 'Int_Cd_2_+1' in " f"'{self.VASP_CDTE_DATA_DIR}'. If these directories are correct, " @@ -389,10 +367,8 @@ def test_get_energy_lowering_distortions(self): ) with patch("builtins.print") as mock_print: - low_energy_defects_dict = ( - energy_lowering_distortions.get_energy_lowering_distortions( - self.defect_charges_dict, self.VASP_CDTE_DATA_DIR - ) + low_energy_defects_dict = energy_lowering_distortions.get_energy_lowering_distortions( + self.defect_charges_dict, self.VASP_CDTE_DATA_DIR ) # same call as before mock_print.assert_not_called_with( "Problem parsing final, low-energy structure for -35.0% bond distortion of " @@ -421,19 +397,13 @@ def test_get_energy_lowering_distortions(self): low_energy_defects_dict["vac_1_Cd"][0]["energy_diffs"], [-0.7551820700000178], ) - self.assertEqual( - low_energy_defects_dict["vac_1_Cd"][0]["bond_distortions"], [-0.55] - ) + self.assertEqual(low_energy_defects_dict["vac_1_Cd"][0]["bond_distortions"], [-0.55]) self.assertEqual( low_energy_defects_dict["vac_1_Cd"][0]["structures"], [self.V_Cd_minus_0pt55_structure], ) - self.assertEqual( - low_energy_defects_dict["vac_1_Cd"][0]["excluded_charges"], {-1, -2} - ) - self.assertEqual( - low_energy_defects_dict["vac_1_Cd"][1]["charges"], [-2, 0, -1] - ) + self.assertEqual(low_energy_defects_dict["vac_1_Cd"][0]["excluded_charges"], {-1, -2}) + self.assertEqual(low_energy_defects_dict["vac_1_Cd"][1]["charges"], [-2, 0, -1]) np.testing.assert_almost_equal( low_energy_defects_dict["vac_1_Cd"][1]["energy_diffs"], [-0.2, 0.0, 0.0], @@ -452,9 +422,7 @@ def test_get_energy_lowering_distortions(self): low_energy_defects_dict["vac_1_Cd"][1]["structures"], [distorted_structure, unperturbed_structure, distorted_structure], ) - self.assertEqual( - low_energy_defects_dict["vac_1_Cd"][1]["excluded_charges"], set() - ) + self.assertEqual(low_energy_defects_dict["vac_1_Cd"][1]["excluded_charges"], set()) # test case where the _same_ non-spontaneous energy lowering distortion # was found for two different charge states @@ -467,19 +435,15 @@ def test_get_energy_lowering_distortions(self): os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/vac_1_Cd_-1.yaml"), ) with patch("builtins.print") as mock_print: - low_energy_defects_dict = ( - energy_lowering_distortions.get_energy_lowering_distortions( - self.defect_charges_dict, self.VASP_CDTE_DATA_DIR - ) + low_energy_defects_dict = energy_lowering_distortions.get_energy_lowering_distortions( + self.defect_charges_dict, self.VASP_CDTE_DATA_DIR ) # same call as before mock_print.assert_any_call( "Low-energy distorted structure for vac_1_Cd_-2 already found with charge states ['-1'], " "storing together." ) self.assertEqual(len(low_energy_defects_dict["vac_1_Cd"]), 2) - self.assertEqual( - low_energy_defects_dict["vac_1_Cd"][1]["charges"], [-1, -2, 0] - ) + self.assertEqual(low_energy_defects_dict["vac_1_Cd"][1]["charges"], [-1, -2, 0]) np.testing.assert_almost_equal( low_energy_defects_dict["vac_1_Cd"][1]["energy_diffs"], [-0.9, -0.2, 0.0], @@ -498,17 +462,13 @@ def test_get_energy_lowering_distortions(self): low_energy_defects_dict["vac_1_Cd"][1]["structures"], [distorted_structure, distorted_structure, unperturbed_structure], ) - self.assertEqual( - low_energy_defects_dict["vac_1_Cd"][1]["excluded_charges"], set() - ) + self.assertEqual(low_energy_defects_dict["vac_1_Cd"][1]["excluded_charges"], set()) # all print messages and potential structure matching outcomes in # `get_energy_lowering_distortions` have now been tested in the above code # test min_dist kwarg: - low_energy_defects_dict = ( - energy_lowering_distortions.get_energy_lowering_distortions( - self.defect_charges_dict, self.VASP_CDTE_DATA_DIR, min_dist=0.01 - ) + low_energy_defects_dict = energy_lowering_distortions.get_energy_lowering_distortions( + self.defect_charges_dict, self.VASP_CDTE_DATA_DIR, min_dist=0.01 ) # same call as before, but with min_dist self.assertEqual(len(low_energy_defects_dict["vac_1_Cd"]), 2) self.assertEqual( @@ -532,17 +492,13 @@ def test_get_energy_lowering_distortions(self): low_energy_defects_dict["vac_1_Cd"][1]["structures"], [distorted_structure, distorted_structure, zero_rattled_structure], ) - self.assertEqual( - low_energy_defects_dict["vac_1_Cd"][1]["excluded_charges"], set() - ) + self.assertEqual(low_energy_defects_dict["vac_1_Cd"][1]["excluded_charges"], set()) # test stol kwarg: with warnings.catch_warnings(record=True) as w: warnings.filterwarnings("ignore", category=DeprecationWarning) - low_energy_defects_dict = ( - energy_lowering_distortions.get_energy_lowering_distortions( - self.defect_charges_dict, self.VASP_CDTE_DATA_DIR, stol=0.01 - ) + low_energy_defects_dict = energy_lowering_distortions.get_energy_lowering_distortions( + self.defect_charges_dict, self.VASP_CDTE_DATA_DIR, stol=0.01 ) # same call as before, but with stol # no data parsed from Int_Cd_2_+1 (1) for warning in w: @@ -550,43 +506,33 @@ def test_get_energy_lowering_distortions(self): # test no defects specified and write_input_files = True for fake_distortion_dir in ["Bond_Distortion_-7.5%", "Unperturbed"]: - if not os.path.exists( - f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-1/{fake_distortion_dir}" - ): + if not os.path.exists(f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-1/{fake_distortion_dir}"): os.mkdir(f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-1/{fake_distortion_dir}") shutil.copyfile( f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_0/Bond_Distortion_-20.0%/CONTCAR", f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-1/{fake_distortion_dir}/CONTCAR", ) for fake_distortion_dir in ["Bond_Distortion_-35.0%", "Unperturbed"]: - if not os.path.exists( - f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-2/{fake_distortion_dir}" - ): + if not os.path.exists(f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-2/{fake_distortion_dir}"): os.mkdir(f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-2/{fake_distortion_dir}") shutil.copyfile( f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_0/Bond_Distortion_-20.0%/CONTCAR", f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-2/{fake_distortion_dir}/CONTCAR", ) - low_energy_defects_dict = ( - energy_lowering_distortions.get_energy_lowering_distortions( - output_path=self.VASP_CDTE_DATA_DIR, - write_input_files=True, - ) + low_energy_defects_dict = energy_lowering_distortions.get_energy_lowering_distortions( + output_path=self.VASP_CDTE_DATA_DIR, + write_input_files=True, ) self.assertTrue( - os.path.exists( - f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0/POSCAR" - ) + os.path.exists(f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0/POSCAR") ) def test_get_energy_lowering_distortions_no_energies_file(self): """Test that `io.parse_energies()` is called fine if no energies file present""" defect = "v_Ti_0" warnings.filterwarnings("ignore", category=DeprecationWarning) - low_energy_defects_dict = ( - energy_lowering_distortions.get_energy_lowering_distortions( - {"v_Ti": [0]}, self.EXAMPLE_RESULTS - ) + low_energy_defects_dict = energy_lowering_distortions.get_energy_lowering_distortions( + {"v_Ti": [0]}, self.EXAMPLE_RESULTS ) self.assertEqual(len(low_energy_defects_dict["v_Ti"]), 1) energies = loadfn(f"{self.EXAMPLE_RESULTS}/{defect}/{defect}.yaml") @@ -614,14 +560,10 @@ def test_get_energy_lowering_distortions_rattle_too_large(self): failing_V_Cd_1_dict, os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/vac_1_Cd_-1.yaml"), ) - with patch("builtins.print") as mock_print, warnings.catch_warnings( - record=True - ) as w: + with patch("builtins.print") as mock_print, warnings.catch_warnings(record=True) as w: warnings.filterwarnings("ignore", category=DeprecationWarning) - low_energy_defects_dict = ( - energy_lowering_distortions.get_energy_lowering_distortions( - self.defect_charges_dict, self.VASP_CDTE_DATA_DIR - ) + low_energy_defects_dict = energy_lowering_distortions.get_energy_lowering_distortions( + self.defect_charges_dict, self.VASP_CDTE_DATA_DIR ) mock_print.assert_any_call("\nvac_1_Cd") mock_print.assert_any_call( @@ -657,17 +599,13 @@ def test_get_energy_lowering_distortions_rattle_too_large(self): "than min_e_diff = 0.05 eV found for Int_Cd_2 " "with charge -1." ) - mock_print.assert_any_call( - "\nComparing and pruning defect structures across charge states..." - ) + mock_print.assert_any_call("\nComparing and pruning defect structures across charge states...") mock_print.assert_any_call( "Problem parsing structures for vac_1_Cd_-1. This species will be skipped and will " "not be included in low_energy_defects (check relaxation folders with CONTCARs " "are present)." # check this is skipped if no data ) - user_warnings = [ - warning for warning in w if warning.category == UserWarning - ] + user_warnings = [warning for warning in w if warning.category == UserWarning] self.assertEqual( len(user_warnings), 3 ) # No Int_Cd_2_+1 data (2) and too large rattle warnings @@ -683,11 +621,7 @@ def test_get_energy_lowering_distortions_rattle_too_large(self): f"\nThis often indicates a complex PES with multiple minima, thus energy-lowering " f"distortions particularly likely, so important to test with reduced `stdev`!" ) - self.assertTrue( - any( - str(warning.message) == warning_message for warning in user_warnings - ) - ) + self.assertTrue(any(str(warning.message) == warning_message for warning in user_warnings)) def test_get_energy_lowering_distortions_metastable(self): """Test get_energy_lowering_distortions() function when @@ -722,9 +656,7 @@ def test_get_energy_lowering_distortions_metastable(self): f"{self.VASP_CDTE_DATA_DIR}/{defect}/Bond_Distortion_-10.0%/CONTCAR", f"{self.VASP_CDTE_DATA_DIR}/{defect}/Bond_Distortion_-10.0%/CONTCAR_original", ) - struct = Structure.from_file( - f"{self.VASP_CDTE_DATA_DIR}/{defect}/Bond_Distortion_-10.0%/CONTCAR" - ) + struct = Structure.from_file(f"{self.VASP_CDTE_DATA_DIR}/{defect}/Bond_Distortion_-10.0%/CONTCAR") struct_rattled = distortions.rattle(struct, stdev=0.35) struct_rattled.to( fmt="POSCAR", @@ -737,12 +669,10 @@ def test_get_energy_lowering_distortions_metastable(self): -1, ], } - low_energy_defects_met = ( - energy_lowering_distortions.get_energy_lowering_distortions( - defect_charges_dict, - output_path=self.VASP_CDTE_DATA_DIR, - metastable=True, - ) + low_energy_defects_met = energy_lowering_distortions.get_energy_lowering_distortions( + defect_charges_dict, + output_path=self.VASP_CDTE_DATA_DIR, + metastable=True, ) self.assertTrue(2, len(low_energy_defects_met["vac_1_Cd"])) metastable_entry = { @@ -785,24 +715,16 @@ def test_get_energy_lowering_distortions_with_already_imported_strucs(self): os.mkdir(os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Rattled_from_-2")) os.mkdir(os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Rattled")) shutil.copy( - os.path.join( - self.VASP_CDTE_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_0.0%/CONTCAR" - ), - os.path.join( - self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Rattled_from_-2/CONTCAR" - ), + os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_0.0%/CONTCAR"), + os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Rattled_from_-2/CONTCAR"), ) shutil.copy( - os.path.join( - self.VASP_CDTE_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_0.0%/CONTCAR" - ), + os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_0.0%/CONTCAR"), os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Rattled/CONTCAR"), ) os.mkdir(os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-2/Rattled")) shutil.copy( - os.path.join( - self.VASP_CDTE_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_-55.0%/CONTCAR" - ), + os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_-55.0%/CONTCAR"), os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-2/Rattled/CONTCAR"), ) # structure doesn't match Rattled_from_-2, but still shouldn't be added to @@ -815,13 +737,11 @@ def test_get_energy_lowering_distortions_with_already_imported_strucs(self): ) with patch("builtins.print") as mock_print: - low_energy_defects_dict = ( - energy_lowering_distortions.get_energy_lowering_distortions( - { - "vac_1_Cd": [-1, -2], - }, - self.VASP_CDTE_DATA_DIR, - ) + low_energy_defects_dict = energy_lowering_distortions.get_energy_lowering_distortions( + { + "vac_1_Cd": [-1, -2], + }, + self.VASP_CDTE_DATA_DIR, ) mock_print.assert_any_call("\nvac_1_Cd") mock_print.assert_any_call( @@ -839,16 +759,10 @@ def test_get_energy_lowering_distortions_with_already_imported_strucs(self): # "has also been found" not in any mock_print call (i.e. Rattled_from_-2 in # `vac_1_Cd_-1` directory not compared to Rattled in `vac_1_Cd_-2` directory) - self.assertFalse( - any( - "has also been found" in str(call) for call in mock_print.call_args_list - ) - ) + self.assertFalse(any("has also been found" in str(call) for call in mock_print.call_args_list)) self.assertEqual(len(low_energy_defects_dict), 1) # only vac_1_Cd self.assertIn("vac_1_Cd", low_energy_defects_dict) - self.assertEqual( - len(low_energy_defects_dict["vac_1_Cd"]), 2 - ) # different -1 and -2 + self.assertEqual(len(low_energy_defects_dict["vac_1_Cd"]), 2) # different -1 and -2 # structures self.assertEqual(low_energy_defects_dict["vac_1_Cd"][0]["charges"], [-1]) np.testing.assert_almost_equal( @@ -877,13 +791,11 @@ def test_get_energy_lowering_distortions_with_already_imported_strucs(self): os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-3/vac_1_Cd_-3.yaml"), ) with patch("builtins.print") as mock_print: - low_energy_defects_dict = ( - energy_lowering_distortions.get_energy_lowering_distortions( - { - "vac_1_Cd": [-2, -3], - }, - self.VASP_CDTE_DATA_DIR, - ) + low_energy_defects_dict = energy_lowering_distortions.get_energy_lowering_distortions( + { + "vac_1_Cd": [-2, -3], + }, + self.VASP_CDTE_DATA_DIR, ) mock_print.assert_any_call("\nvac_1_Cd") mock_print.assert_any_call( @@ -892,16 +804,10 @@ def test_get_energy_lowering_distortions_with_already_imported_strucs(self): ) # "has also been found" not in any mock_print call (i.e. Rattled_from_-2 in # `vac_1_Cd_-1`directory not compared to Rattled in `vac_1_Cd_-2` directory) - self.assertFalse( - any( - "has also been found" in str(call) for call in mock_print.call_args_list - ) - ) + self.assertFalse(any("has also been found" in str(call) for call in mock_print.call_args_list)) self.assertEqual(len(low_energy_defects_dict), 1) # only vac_1_Cd self.assertIn("vac_1_Cd", low_energy_defects_dict) - self.assertEqual( - len(low_energy_defects_dict["vac_1_Cd"]), 2 - ) # different -3 and -2 + self.assertEqual(len(low_energy_defects_dict["vac_1_Cd"]), 2) # different -3 and -2 # structures self.assertEqual(low_energy_defects_dict["vac_1_Cd"][0]["charges"], [-2]) np.testing.assert_almost_equal( @@ -914,12 +820,10 @@ def test_get_energy_lowering_distortions_with_already_imported_strucs(self): ) self.assertEqual( low_energy_defects_dict["vac_1_Cd"][0]["excluded_charges"], - {-3} + {-3}, # -3 in the -2 dict but not other way around ) - self.assertEqual( - low_energy_defects_dict["vac_1_Cd"][1]["excluded_charges"], set() - ) + self.assertEqual(low_energy_defects_dict["vac_1_Cd"][1]["excluded_charges"], set()) def test_compare_struct_to_distortions(self): # test case where matching distortion is "Rattled_from_..." @@ -938,17 +842,11 @@ def test_compare_struct_to_distortions(self): os.mkdir(os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Rattled")) os.mkdir(os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Unperturbed")) shutil.copy( - os.path.join( - self.VASP_CDTE_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_-55.0%/CONTCAR" - ), - os.path.join( - self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Rattled_from_+1/CONTCAR" - ), + os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_-55.0%/CONTCAR"), + os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Rattled_from_+1/CONTCAR"), ) shutil.copy( - os.path.join( - self.VASP_CDTE_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_-10.0%/CONTCAR" - ), + os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_-10.0%/CONTCAR"), os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Rattled/CONTCAR"), ) shutil.copy( @@ -969,18 +867,14 @@ def test_compare_struct_to_distortions(self): def test_write_retest_inputs(self): """Test write_retest_inputs().""" for fake_distortion_dir in ["Bond_Distortion_-7.5%", "Unperturbed"]: - if not os.path.exists( - f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-1/{fake_distortion_dir}" - ): + if not os.path.exists(f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-1/{fake_distortion_dir}"): os.mkdir(f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-1/{fake_distortion_dir}") shutil.copyfile( f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_0/Bond_Distortion_-20.0%/CONTCAR", f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-1/{fake_distortion_dir}/CONTCAR", ) for fake_distortion_dir in ["Bond_Distortion_-35.0%", "Unperturbed"]: - if not os.path.exists( - f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-2/{fake_distortion_dir}" - ): + if not os.path.exists(f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-2/{fake_distortion_dir}"): os.mkdir(f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_-2/{fake_distortion_dir}") shutil.copyfile( f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_0/Bond_Distortion_-20.0%/CONTCAR", @@ -997,10 +891,8 @@ def test_write_retest_inputs(self): os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/vac_1_Cd_-1.yaml"), ) - low_energy_defects_dict = ( - energy_lowering_distortions.get_energy_lowering_distortions( - self.defect_charges_dict, self.VASP_CDTE_DATA_DIR - ) + low_energy_defects_dict = energy_lowering_distortions.get_energy_lowering_distortions( + self.defect_charges_dict, self.VASP_CDTE_DATA_DIR ) with patch("builtins.print") as mock_print: with warnings.catch_warnings(record=True) as w: @@ -1040,19 +932,11 @@ def test_write_retest_inputs(self): # Test for copying over VASP input files (INCAR, KPOINTS and (empty) # POTCAR files) - if_present_rm( - os.path.join( - self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0" - ) - ) - if not os.path.exists( - os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Unperturbed/") - ): + if_present_rm(os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0")) + if not os.path.exists(os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Unperturbed/")): os.mkdir(os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Unperturbed")) # Write VASP input files to Unperturbed directory - with open( - os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Unperturbed/INCAR"), "w" - ) as fp: + with open(os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Unperturbed/INCAR"), "w") as fp: incar = "NCORE = 12\nISYM = 0\nIBRION = 2\n" fp.write(incar) with open( @@ -1061,17 +945,13 @@ def test_write_retest_inputs(self): ) as fp: kpoints = "0\nGamma\n1 1 1\n0.00 0.00 0.00\n" fp.write(kpoints) - with open( - os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Unperturbed/POTCAR"), "w" - ) as fp: + with open(os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_-1/Unperturbed/POTCAR"), "w") as fp: potcar = f" " fp.write(potcar) # empty POTCAR file # Test if VASP input files are copied over - low_energy_defects_dict = ( - energy_lowering_distortions.get_energy_lowering_distortions( - output_path=self.VASP_CDTE_DATA_DIR - ) + low_energy_defects_dict = energy_lowering_distortions.get_energy_lowering_distortions( + output_path=self.VASP_CDTE_DATA_DIR ) energy_lowering_distortions.write_retest_inputs( low_energy_defects=low_energy_defects_dict, @@ -1101,27 +981,17 @@ def test_write_retest_inputs(self): # Test CP2K input files for i in os.listdir(self.VASP_CDTE_DATA_DIR): - if i.startswith("vac_1_Cd") and os.path.isdir( - os.path.join(self.VASP_CDTE_DATA_DIR, i) - ): + if i.startswith("vac_1_Cd") and os.path.isdir(os.path.join(self.VASP_CDTE_DATA_DIR, i)): shutil.copytree( os.path.join(self.VASP_CDTE_DATA_DIR, i), os.path.join(self.CP2K_DATA_DIR, i), dirs_exist_ok=True, ) for filename in ["KPOINTS", "INCAR", "POTCAR"]: - if_present_rm( - os.path.join(self.CP2K_DATA_DIR, f"vac_1_Cd_-1/Unperturbed/{filename}") - ) - if_present_rm( - os.path.join( - self.CP2K_DATA_DIR, "vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0" - ) - ) + if_present_rm(os.path.join(self.CP2K_DATA_DIR, f"vac_1_Cd_-1/Unperturbed/{filename}")) + if_present_rm(os.path.join(self.CP2K_DATA_DIR, "vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0")) shutil.copy( - os.path.join( - self.CP2K_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_30.0%/cp2k_input.inp" - ), + os.path.join(self.CP2K_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_30.0%/cp2k_input.inp"), os.path.join(self.CP2K_DATA_DIR, "vac_1_Cd_-1/Unperturbed/cp2k_input.inp"), ) # Copy over CP2K input file energy_lowering_distortions.write_retest_inputs( @@ -1144,10 +1014,7 @@ def test_write_retest_inputs(self): "vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0/structure.cif", ) ) - self.assertTrue( - analysis._calculate_atomic_disp(struct, self.V_Cd_minus_0pt55_structure)[0] - < 0.01 - ) + self.assertTrue(analysis._calculate_atomic_disp(struct, self.V_Cd_minus_0pt55_structure)[0] < 0.01) # Test copying over Quantum Espresso input files shutil.move( # avoid overwriting yaml file @@ -1155,9 +1022,7 @@ def test_write_retest_inputs(self): f"{self.CP2K_DATA_DIR}/test_vac_1_Cd_0.yaml", ) for i in os.listdir(self.CP2K_DATA_DIR): - if i.startswith("vac_1_Cd") and os.path.isdir( - os.path.join(self.CP2K_DATA_DIR, i) - ): + if i.startswith("vac_1_Cd") and os.path.isdir(os.path.join(self.CP2K_DATA_DIR, i)): shutil.copytree( os.path.join(self.CP2K_DATA_DIR, i), os.path.join(self.ESPRESSO_DATA_DIR, i), @@ -1167,27 +1032,15 @@ def test_write_retest_inputs(self): f"{self.CP2K_DATA_DIR}/test_vac_1_Cd_0.yaml", f"{self.CP2K_DATA_DIR}/vac_1_Cd_0/test_vac_1_Cd_0.yaml", ) - if_present_rm( - os.path.join( - self.ESPRESSO_DATA_DIR, "vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0" - ) - ) + if_present_rm(os.path.join(self.ESPRESSO_DATA_DIR, "vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0")) shutil.copy( - os.path.join( - self.ESPRESSO_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_30.0%/espresso.pwi" - ), - os.path.join( - self.ESPRESSO_DATA_DIR, "vac_1_Cd_-1/Unperturbed/espresso.pwi" - ), + os.path.join(self.ESPRESSO_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_30.0%/espresso.pwi"), + os.path.join(self.ESPRESSO_DATA_DIR, "vac_1_Cd_-1/Unperturbed/espresso.pwi"), ) # Copy over Quantum Espresso input file for filename in [ "cp2k_input.inp", ]: - if_present_rm( - os.path.join( - self.ESPRESSO_DATA_DIR, f"vac_1_Cd_-1/Unperturbed/{filename}" - ) - ) + if_present_rm(os.path.join(self.ESPRESSO_DATA_DIR, f"vac_1_Cd_-1/Unperturbed/{filename}")) energy_lowering_distortions.write_retest_inputs( low_energy_defects=low_energy_defects_dict, output_path=self.ESPRESSO_DATA_DIR, @@ -1212,10 +1065,7 @@ def test_write_retest_inputs(self): atoms = ase.io.espresso.read_espresso_in(f) aaa = AseAtomsAdaptor() struct = aaa.get_structure(atoms) - self.assertTrue( - analysis._calculate_atomic_disp(struct, self.V_Cd_minus_0pt55_structure)[0] - < 0.01 - ) + self.assertTrue(analysis._calculate_atomic_disp(struct, self.V_Cd_minus_0pt55_structure)[0] < 0.01) # Test copying over FHI-aims input files when the input files are only # present in one distortion directory (different from Unperturbed) @@ -1225,9 +1075,7 @@ def test_write_retest_inputs(self): f"{self.ESPRESSO_DATA_DIR}/test_vac_1_Cd_0.yaml", ) for i in os.listdir(self.ESPRESSO_DATA_DIR): - if i.startswith("vac_1_Cd") and os.path.isdir( - os.path.join(self.ESPRESSO_DATA_DIR, i) - ): + if i.startswith("vac_1_Cd") and os.path.isdir(os.path.join(self.ESPRESSO_DATA_DIR, i)): shutil.copytree( os.path.join(self.ESPRESSO_DATA_DIR, i), os.path.join(self.FHI_AIMS_DATA_DIR, i), @@ -1237,27 +1085,15 @@ def test_write_retest_inputs(self): f"{self.ESPRESSO_DATA_DIR}/test_vac_1_Cd_0.yaml", f"{self.ESPRESSO_DATA_DIR}/vac_1_Cd_0/test_vac_1_Cd_0.yaml", ) - if_present_rm( - os.path.join( - self.FHI_AIMS_DATA_DIR, "vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0" - ) - ) + if_present_rm(os.path.join(self.FHI_AIMS_DATA_DIR, "vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0")) shutil.copy( - os.path.join( - self.FHI_AIMS_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_30.0%/control.in" - ), - os.path.join( - self.FHI_AIMS_DATA_DIR, "vac_1_Cd_-1/Bond_Distortion_-7.5%/control.in" - ), + os.path.join(self.FHI_AIMS_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_30.0%/control.in"), + os.path.join(self.FHI_AIMS_DATA_DIR, "vac_1_Cd_-1/Bond_Distortion_-7.5%/control.in"), ) # Copy over FHI-aims input file for filename in [ "espresso.pwi", ]: - if_present_rm( - os.path.join( - self.FHI_AIMS_DATA_DIR, f"vac_1_Cd_-1/Unperturbed/{filename}" - ) - ) + if_present_rm(os.path.join(self.FHI_AIMS_DATA_DIR, f"vac_1_Cd_-1/Unperturbed/{filename}")) energy_lowering_distortions.write_retest_inputs( low_energy_defects=low_energy_defects_dict, output_path=self.FHI_AIMS_DATA_DIR, @@ -1278,10 +1114,7 @@ def test_write_retest_inputs(self): "vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0/geometry.in", ) ) - self.assertTrue( - analysis._calculate_atomic_disp(struct, self.V_Cd_minus_0pt55_structure)[0] - < 0.01 - ) + self.assertTrue(analysis._calculate_atomic_disp(struct, self.V_Cd_minus_0pt55_structure)[0] < 0.01) # Test CASTEP input files shutil.move( # avoid overwriting yaml file @@ -1289,9 +1122,7 @@ def test_write_retest_inputs(self): f"{self.FHI_AIMS_DATA_DIR}/test_vac_1_Cd_0.yaml", ) for i in os.listdir(self.FHI_AIMS_DATA_DIR): - if i.startswith("vac_1_Cd") and os.path.isdir( - os.path.join(self.FHI_AIMS_DATA_DIR, i) - ): + if i.startswith("vac_1_Cd") and os.path.isdir(os.path.join(self.FHI_AIMS_DATA_DIR, i)): shutil.copytree( os.path.join(self.FHI_AIMS_DATA_DIR, i), os.path.join(self.CASTEP_DATA_DIR, i), @@ -1301,18 +1132,10 @@ def test_write_retest_inputs(self): f"{self.FHI_AIMS_DATA_DIR}/test_vac_1_Cd_0.yaml", f"{self.FHI_AIMS_DATA_DIR}/vac_1_Cd_0/test_vac_1_Cd_0.yaml", ) - if_present_rm( - os.path.join( - self.CASTEP_DATA_DIR, "vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0" - ) - ) + if_present_rm(os.path.join(self.CASTEP_DATA_DIR, "vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0")) shutil.copy( - os.path.join( - self.CASTEP_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_30.0%/castep.param" - ), - os.path.join( - self.CASTEP_DATA_DIR, "vac_1_Cd_-1/Bond_Distortion_-7.5%/castep.param" - ), + os.path.join(self.CASTEP_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_30.0%/castep.param"), + os.path.join(self.CASTEP_DATA_DIR, "vac_1_Cd_-1/Bond_Distortion_-7.5%/castep.param"), ) # Copy over CASTEP input file for filename in [ "control.in", @@ -1345,10 +1168,7 @@ def test_write_retest_inputs(self): ) ) ) - self.assertTrue( - analysis._calculate_atomic_disp(struct, self.V_Cd_minus_0pt55_structure)[0] - < 0.01 - ) + self.assertTrue(analysis._calculate_atomic_disp(struct, self.V_Cd_minus_0pt55_structure)[0] < 0.01) if __name__ == "__main__": From 3736b3d6eddb570240db09c9cd6da7fb1aac03e5 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Fri, 31 May 2024 16:52:35 -0400 Subject: [PATCH 3/8] Update troubleshooting tip about updating `pymatgen`/`monty` etc if any issues --- docs/Tips.rst | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/docs/Tips.rst b/docs/Tips.rst index 095d979..9073038 100644 --- a/docs/Tips.rst +++ b/docs/Tips.rst @@ -207,6 +207,21 @@ see `docs here `_ page, or by email. + - A current known issue with ``numpy``/``pymatgen`` is that it might give an error similar to this: .. code:: python From 3a7a18569aeef7ac41265b0a4d8565f46e3c58e9 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Fri, 31 May 2024 17:05:54 -0400 Subject: [PATCH 4/8] Remove user potcar functional typing import (moved to `TYPE_CHECKING` block in new `pymatgen`) --- shakenbreak/input.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/shakenbreak/input.py b/shakenbreak/input.py index bde74f1..42aed36 100644 --- a/shakenbreak/input.py +++ b/shakenbreak/input.py @@ -43,7 +43,7 @@ from pymatgen.io.ase import AseAtomsAdaptor from pymatgen.io.cp2k.inputs import Cp2kInput from pymatgen.io.vasp.inputs import Kpoints -from pymatgen.io.vasp.sets import BadInputSetWarning, UserPotcarFunctional +from pymatgen.io.vasp.sets import BadInputSetWarning from scipy.cluster.hierarchy import fcluster, linkage from scipy.spatial import Voronoi from scipy.spatial.distance import squareform @@ -293,7 +293,7 @@ def _create_vasp_input( defect_name: str, distorted_defect_dict: dict, user_incar_settings: Optional[dict] = None, - user_potcar_functional: Optional[UserPotcarFunctional] = "PBE", + user_potcar_functional: Optional[str] = "PBE", user_potcar_settings: Optional[dict] = None, output_path: str = ".", **kwargs, @@ -2523,7 +2523,7 @@ def _prepare_distorted_defect_inputs( def write_vasp_files( self, user_incar_settings: Optional[dict] = None, - user_potcar_functional: Optional[UserPotcarFunctional] = "PBE", + user_potcar_functional: Optional[str] = "PBE", user_potcar_settings: Optional[dict] = None, output_path: str = ".", verbose: bool = False, From ab4be67e24de0b937e5234b35f2994250c072038 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Mon, 3 Jun 2024 11:15:56 -0400 Subject: [PATCH 5/8] Make oxi state guessing more efficient, refactoring, use updated doped function --- shakenbreak/cli.py | 38 +++---- shakenbreak/distortions.py | 5 +- shakenbreak/energy_lowering_distortions.py | 2 +- shakenbreak/input.py | 126 ++++++++++----------- 4 files changed, 80 insertions(+), 91 deletions(-) diff --git a/shakenbreak/cli.py b/shakenbreak/cli.py index 13baaaf..17e16d1 100644 --- a/shakenbreak/cli.py +++ b/shakenbreak/cli.py @@ -9,7 +9,7 @@ from subprocess import call import click -from doped.core import _guess_and_set_oxi_states_with_timeout, _rough_oxi_state_cost_from_comp +from doped.core import guess_and_set_oxi_states_with_timeout from doped.generation import get_defect_name_from_entry from doped.utils.parsing import get_outcar from doped.utils.plotting import format_defect_name @@ -240,14 +240,14 @@ def generate( if key not in valid_args: user_settings.pop(key) - defect_struc = Structure.from_file(defect) - bulk_struc = Structure.from_file(bulk) + defect_struct = Structure.from_file(defect) + bulk_struct = Structure.from_file(bulk) # Note that here the Defect.defect_structure is the defect `supercell` # structure, not the defect `primitive` structure. defect_object = input.identify_defect( - defect_structure=defect_struc, - bulk_structure=bulk_struc, + defect_structure=defect_struct, + bulk_structure=bulk_struct, defect_index=defect_index, defect_coords=defect_coords, ) @@ -464,22 +464,14 @@ def generate_all( Generate the trial distortions and input files for structure-searching for all defects in a given directory. """ - bulk_struc = Structure.from_file(bulk) + bulk_struct = Structure.from_file(bulk) # try parsing the bulk oxidation states first, for later assigning defect "oxi_state"s (i.e. # fully ionised charge states): - # First check if the cost of guessing oxidation states is too high: - if _rough_oxi_state_cost_from_comp(bulk_struc.composition) > 1e6: - # If the cost is too high, avoid setting oxidation states as it will take too long - _bulk_oxi_states = False # will take very long to guess oxi_state - else: - # Otherwise, proceed with setting oxidation states using a separate process to allow timeouts - from multiprocessing import Queue # only import when necessary - - queue = Queue() - _bulk_oxi_states = _guess_and_set_oxi_states_with_timeout(bulk_struc, queue=queue) - if _bulk_oxi_states: # Retrieve the oxidation states if successfully guessed and set - bulk_struc = queue.get() # oxi-state decorated structure - _bulk_oxi_states = {el.symbol: el.oxi_state for el in bulk_struc.composition.elements} + if bulk_struct_w_oxi := guess_and_set_oxi_states_with_timeout( + bulk_struct, break_early_if_expensive=True + ): + bulk_struct = bulk_struct_w_oxi + _bulk_oxi_states = {el.symbol: el.oxi_state for el in bulk_struct.composition.elements} defects_dirs = os.listdir(defects) if config is not None: @@ -595,7 +587,7 @@ def parse_defect_position(defect_name, defect_settings): for defect in defects_dirs: # file or directory if os.path.isfile(f"{defects}/{defect}"): try: # try to parse structure from it - defect_struc = Structure.from_file(f"{defects}/{defect}") + defect_struct = Structure.from_file(f"{defects}/{defect}") defect_name = parse_defect_name(defect, defect_settings) # None if not recognised except Exception: @@ -624,7 +616,7 @@ def parse_defect_position(defect_name, defect_settings): ) continue if defect_file: - defect_struc = Structure.from_file(os.path.join(defects, defect, defect_file)) + defect_struct = Structure.from_file(os.path.join(defects, defect, defect_file)) defect_name = parse_defect_name(defect, defect_settings) else: warnings.warn(f"Could not parse {defects}/{defect} as a defect, skipping.") @@ -633,8 +625,8 @@ def parse_defect_position(defect_name, defect_settings): # Check if indices are provided in config file defect_index, defect_coords = parse_defect_position(defect_name, defect_settings) defect_object = input.identify_defect( - defect_structure=defect_struc, - bulk_structure=bulk_struc, + defect_structure=defect_struct, + bulk_structure=bulk_struct, defect_index=defect_index, defect_coords=defect_coords, oxi_state=( diff --git a/shakenbreak/distortions.py b/shakenbreak/distortions.py index c3aface..e2c4016 100644 --- a/shakenbreak/distortions.py +++ b/shakenbreak/distortions.py @@ -10,7 +10,10 @@ from hiphive.structure_generation.rattle import _probability_mc_rattle, generate_mc_rattled_structures from pymatgen.analysis.local_env import CrystalNN, MinimumDistanceNN from pymatgen.core.structure import Structure -from pymatgen.io.ase import AseAtomsAdaptor +from pymatgen.io.ase import AseAtomsAdaptor # could be removed to use the Structure.to/from_ase_atoms() + +# methods added in pymatgen 2024.5.31, but then not backwards compatible. Will refactor to this if/when +# pymatgen>=2024.5.31 is a necessary requirement. def _warning_on_one_line(message, category, filename, lineno, file=None, line=None): diff --git a/shakenbreak/energy_lowering_distortions.py b/shakenbreak/energy_lowering_distortions.py index 17e073c..8da1a2a 100644 --- a/shakenbreak/energy_lowering_distortions.py +++ b/shakenbreak/energy_lowering_distortions.py @@ -832,7 +832,7 @@ def write_retest_inputs( code (:obj:`str`): Code used for the geometry relaxations. The supported codes include "vasp", "cp2k", "espresso", "castep" and "fhi-aims" - (case insensitive). + (case-insensitive). (Default: "vasp") input_filename (:obj:`str`): Name of the code input file if different from `ShakeNBreak` diff --git a/shakenbreak/input.py b/shakenbreak/input.py index 42aed36..ae01f7c 100644 --- a/shakenbreak/input.py +++ b/shakenbreak/input.py @@ -12,7 +12,6 @@ import shutil import warnings from importlib.metadata import version -from multiprocessing import Queue from typing import Optional, Tuple, Union import ase @@ -21,12 +20,7 @@ from ase.calculators.castep import Castep from ase.calculators.espresso import Espresso from doped import _ignore_pmg_warnings -from doped.core import ( - Defect, - DefectEntry, - _guess_and_set_oxi_states_with_timeout, - _rough_oxi_state_cost_from_comp, -) +from doped.core import Defect, DefectEntry, guess_and_set_oxi_states_with_timeout from doped.generation import DefectsGenerator, name_defect_entries from doped.utils.parsing import ( get_defect_site_idxs_and_unrelaxed_structure, @@ -375,13 +369,15 @@ def _create_vasp_input( for dir in matching_dirs: with contextlib.suppress(Exception): # if Unperturbed structure could not be parsed / # compared to distorted_defect_dict, then pass - prev_unperturbed_struc = Structure.from_file(f"{output_path}/{dir}/Unperturbed/POSCAR") - current_unperturbed_struc = distorted_defect_dict["Unperturbed"][ + prev_unperturbed_struct = Structure.from_file( + f"{output_path}/{dir}/Unperturbed/POSCAR" + ) + current_unperturbed_struct = distorted_defect_dict["Unperturbed"][ "Defect Structure" ].copy() - for i in [prev_unperturbed_struc, current_unperturbed_struc]: + for i in [prev_unperturbed_struct, current_unperturbed_struct]: i.remove_oxidation_states() - if prev_unperturbed_struc == current_unperturbed_struc: + if prev_unperturbed_struct == current_unperturbed_struct: warnings.warn( f"The previously-generated defect distortions folder {dir} in " f"{os.path.basename(os.path.abspath(output_path))} " @@ -779,17 +775,17 @@ def _get_voronoi_nodes( # map back to the supercell sm = StructureMatcher(primitive_cell=False, attempt_supercell=True) mapping = sm.get_supercell_matrix(structure, prim_structure) - voronoi_struc = Structure.from_sites(vnodes) # Structure object with Voronoi nodes as sites - voronoi_struc.make_supercell(mapping) # Map back to the supercell + voronoi_struct = Structure.from_sites(vnodes) # Structure object with Voronoi nodes as sites + voronoi_struct.make_supercell(mapping) # Map back to the supercell # check if there was an origin shift between primitive and supercell regenerated_supercell = prim_structure.copy() regenerated_supercell.make_supercell(mapping) fractional_shift = sm.get_transformation(structure, regenerated_supercell)[1] if not np.allclose(fractional_shift, 0): - voronoi_struc.translate_sites(range(len(voronoi_struc)), fractional_shift, frac_coords=True) + voronoi_struct.translate_sites(range(len(voronoi_struct)), fractional_shift, frac_coords=True) - return voronoi_struc.sites + return voronoi_struct.sites def _get_voronoi_multiplicity(site, structure): @@ -868,38 +864,36 @@ def identify_defect( ) from exc # remove oxidation states before site-matching - defect_struc = defect_structure.copy() # copy to prevent overwriting original structures - bulk_struc = bulk_structure.copy() - defect_struc.remove_oxidation_states() + defect_struct = defect_structure.copy() # copy to prevent overwriting original structures + bulk_struct = bulk_structure.copy() + defect_struct.remove_oxidation_states() + bulk_struct.remove_oxidation_states() _bulk_oxi_states = False if oxi_state is None: - if all(hasattr(site.specie, "oxi_state") for site in bulk_struc.sites) and all( - isinstance(site.specie.oxi_state, (int, float)) for site in bulk_struc.sites + if all(hasattr(site.specie, "oxi_state") for site in bulk_struct.sites) and all( + isinstance(site.specie.oxi_state, (int, float)) for site in bulk_struct.sites ): - _bulk_oxi_states = {el.symbol: el.oxi_state for el in bulk_struc.composition.elements} + _bulk_oxi_states = {el.symbol: el.oxi_state for el in bulk_struct.composition.elements} else: # try guessing bulk oxi states now, before Defect initialisation: - if _rough_oxi_state_cost_from_comp(bulk_struc.composition) < 1e6: - # otherwise will take very long to guess oxi_state - queue = Queue() - _bulk_oxi_states = _guess_and_set_oxi_states_with_timeout(bulk_struc, queue=queue) - if _bulk_oxi_states: - bulk_struc = queue.get() # oxi-state decorated structure - _bulk_oxi_states = {el.symbol: el.oxi_state for el in bulk_struc.composition.elements} - - bulk_struc.remove_oxidation_states() + if bulk_struct_w_oxi := guess_and_set_oxi_states_with_timeout( + bulk_struct, break_early_if_expensive=True + ): + _bulk_oxi_states = { + el.symbol: el.oxi_state for el in bulk_struct_w_oxi.composition.elements + } bulk_site_index = None defect_site_index = None - if defect_type == "vacancy" and defect_index: # defect_index should correspond to bulk struc + if defect_type == "vacancy" and defect_index: # defect_index should correspond to bulk struct bulk_site_index = defect_index - elif defect_index: # defect_index should correspond to defect struc + elif defect_index: # defect_index should correspond to defect struct if defect_type == "interstitial": defect_site_index = defect_index if defect_type == "substitution": # also want bulk site index for substitutions, # so use defect index coordinates - defect_coords = defect_struc[defect_index].frac_coords + defect_coords = defect_struct[defect_index].frac_coords if defect_coords is not None: if bulk_site_index is None and defect_site_index is None: @@ -919,17 +913,17 @@ def _possible_sites_in_sphere(structure, frac_coords, tol): key=lambda x: x[1], ) - max_possible_defect_sites_in_bulk_struc = _possible_sites_in_sphere( - bulk_struc, defect_coords, 2.5 + max_possible_defect_sites_in_bulk_struct = _possible_sites_in_sphere( + bulk_struct, defect_coords, 2.5 ) - max_possible_defect_sites_in_defect_struc = _possible_sites_in_sphere( - defect_struc, defect_coords, 2.5 + max_possible_defect_sites_in_defect_struct = _possible_sites_in_sphere( + defect_struct, defect_coords, 2.5 ) - expanded_possible_defect_sites_in_bulk_struc = _possible_sites_in_sphere( - bulk_struc, defect_coords, 3.0 + expanded_possible_defect_sites_in_bulk_struct = _possible_sites_in_sphere( + bulk_struct, defect_coords, 3.0 ) - expanded_possible_defect_sites_in_defect_struc = _possible_sites_in_sphere( - defect_struc, defect_coords, 3.0 + expanded_possible_defect_sites_in_defect_struct = _possible_sites_in_sphere( + defect_struct, defect_coords, 3.0 ) # there should be one site (including specie identity) which does not match between @@ -951,12 +945,12 @@ def _remove_matching_sites(bulk_site_list, defect_site_list): return bulk_sites_list, defect_sites_list non_matching_bulk_sites, _ = _remove_matching_sites( - max_possible_defect_sites_in_bulk_struc, - expanded_possible_defect_sites_in_defect_struc, + max_possible_defect_sites_in_bulk_struct, + expanded_possible_defect_sites_in_defect_struct, ) _, non_matching_defect_sites = _remove_matching_sites( - expanded_possible_defect_sites_in_bulk_struc, - max_possible_defect_sites_in_defect_struc, + expanded_possible_defect_sites_in_bulk_struct, + max_possible_defect_sites_in_defect_struct, ) if len(non_matching_bulk_sites) == 0 and len(non_matching_defect_sites) == 0: @@ -975,18 +969,18 @@ def _remove_matching_sites(bulk_site_list, defect_site_list): searched = "bulk or defect" possible_defects = [] while site_displacement_tol < 5: # loop over distance tolerances - possible_defect_sites_in_bulk_struc = _possible_sites_in_sphere( - bulk_struc, defect_coords, site_displacement_tol + possible_defect_sites_in_bulk_struct = _possible_sites_in_sphere( + bulk_struct, defect_coords, site_displacement_tol ) - possible_defect_sites_in_defect_struc = _possible_sites_in_sphere( - defect_struc, defect_coords, site_displacement_tol + possible_defect_sites_in_defect_struct = _possible_sites_in_sphere( + defect_struct, defect_coords, site_displacement_tol ) if ( defect_type == "vacancy" ): # defect site should be in bulk structure but not defect structure possible_defects, _ = _remove_matching_sites( - possible_defect_sites_in_bulk_struc, - expanded_possible_defect_sites_in_defect_struc, + possible_defect_sites_in_bulk_struct, + expanded_possible_defect_sites_in_defect_struct, ) searched = "bulk" if len(possible_defects) == 1: @@ -996,15 +990,15 @@ def _remove_matching_sites(bulk_site_list, defect_site_list): else: # interstitial or substitution # defect site should be in defect structure but not bulk structure _, possible_defects = _remove_matching_sites( - expanded_possible_defect_sites_in_bulk_struc, - possible_defect_sites_in_defect_struc, + expanded_possible_defect_sites_in_bulk_struct, + possible_defect_sites_in_defect_struct, ) searched = "defect" if len(possible_defects) == 1: if defect_type == "substitution": possible_defects_in_bulk, _ = _remove_matching_sites( - possible_defect_sites_in_bulk_struc, - expanded_possible_defect_sites_in_defect_struc, + possible_defect_sites_in_bulk_struct, + expanded_possible_defect_sites_in_defect_struct, ) if len(possible_defects_in_bulk) == 1: bulk_site_index = possible_defects_in_bulk[0][2] @@ -1075,16 +1069,16 @@ def _remove_matching_sites(bulk_site_list, defect_site_list): defect_site_index = auto_matching_defect_site_index if defect_type == "vacancy": - defect_site = bulk_struc[bulk_site_index] + defect_site = bulk_struct[bulk_site_index] elif defect_type == "substitution": - defect_site_in_bulk = bulk_struc[bulk_site_index] + defect_site_in_bulk = bulk_struct[bulk_site_index] defect_site = PeriodicSite( - defect_struc[defect_site_index].specie, + defect_struct[defect_site_index].specie, defect_site_in_bulk.frac_coords, - bulk_struc.lattice, + bulk_struct.lattice, ) else: - defect_site = defect_struc[defect_site_index] + defect_site = defect_struct[defect_site_index] if (defect_index is not None or defect_coords is not None) and ( auto_matching_defect_site_index is not None or auto_matching_bulk_site_index is not None @@ -1098,9 +1092,9 @@ def _remove_matching_sites(bulk_site_list, defect_site_list): ) if user_index != auto_index: if defect_type == "vacancy": - auto_matching_defect_site = bulk_struc[auto_index] + auto_matching_defect_site = bulk_struct[auto_index] else: - auto_matching_defect_site = defect_struc[auto_index] + auto_matching_defect_site = defect_struct[auto_index] def _site_info(site): return ( @@ -3106,10 +3100,10 @@ def from_structures( ): # Generate a defect entry for each charge state defect.user_charges = defect.get_charge_states(padding=padding) - for charge in defect.user_charges: - defect_entries.append( - _get_defect_entry_from_defect(defect=defect, charge_state=charge) - ) + defect_entries.extend( + _get_defect_entry_from_defect(defect=defect, charge_state=charge) + for charge in defect.user_charges + ) # Check if user gives dict with structure and defect_coords/defect_index elif isinstance(defect_structure, (tuple, list)): From a818ea8d898192e1ae3d2bec0f988248313c1f9a Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Mon, 3 Jun 2024 11:16:14 -0400 Subject: [PATCH 6/8] Update tests --- .../vac_1_Cd_0/Bond_Distortion_30.0%/castep.cell | 7 +------ tests/test_energy_lowering_distortions.py | 4 +--- tests/test_input.py | 12 ++++-------- 3 files changed, 6 insertions(+), 17 deletions(-) diff --git a/tests/data/castep/vac_1_Cd_0/Bond_Distortion_30.0%/castep.cell b/tests/data/castep/vac_1_Cd_0/Bond_Distortion_30.0%/castep.cell index 31de2af..f4936f4 100644 --- a/tests/data/castep/vac_1_Cd_0/Bond_Distortion_30.0%/castep.cell +++ b/tests/data/castep/vac_1_Cd_0/Bond_Distortion_30.0%/castep.cell @@ -1,7 +1,4 @@ -####################################################### -#CASTEP cell file: /home/ireaml/Python_Modules/vac_1_Cd_0/Bond_Distortion_30.0%/castep.cell -#Created using the Atomic Simulation Environment (ASE)# -####################################################### +# written by ASE %BLOCK LATTICE_CART 13.086768 0.000000 0.000000 @@ -75,5 +72,3 @@ Te 11.559529 11.895370 4.746923 Te 11.072262 11.648637 11.378040 %ENDBLOCK POSITIONS_ABS -KPOINT_MP_GRID: 1 1 1 -KPOINT_MP_OFFSET: 0.000000 0.000000 0.000000 diff --git a/tests/test_energy_lowering_distortions.py b/tests/test_energy_lowering_distortions.py index 48ef8c4..2057c81 100644 --- a/tests/test_energy_lowering_distortions.py +++ b/tests/test_energy_lowering_distortions.py @@ -8,7 +8,6 @@ import numpy as np from monty.serialization import dumpfn, loadfn from pymatgen.core.structure import Structure -from pymatgen.io.ase import AseAtomsAdaptor from shakenbreak import analysis, distortions, energy_lowering_distortions, io @@ -1063,8 +1062,7 @@ def test_write_retest_inputs(self): "r", ) as f: atoms = ase.io.espresso.read_espresso_in(f) - aaa = AseAtomsAdaptor() - struct = aaa.get_structure(atoms) + struct = Structure.from_ase_atoms(atoms) self.assertTrue(analysis._calculate_atomic_disp(struct, self.V_Cd_minus_0pt55_structure)[0] < 0.01) # Test copying over FHI-aims input files when the input files are only diff --git a/tests/test_input.py b/tests/test_input.py index 2616d72..242f37a 100644 --- a/tests/test_input.py +++ b/tests/test_input.py @@ -2830,8 +2830,7 @@ def test_write_vasp_files_from_list(self): self.assertFalse(os.path.exists("v_Te_Td_Cd2.83_+4")) self.tearDown() - @patch("builtins.print") - def test_write_espresso_files(self, mock_print): + def test_write_espresso_files(self): """Test method write_espresso_files""" oxidation_states = {"Cd": +2, "Te": -2} bond_distortions = [ @@ -2909,8 +2908,7 @@ def test_write_espresso_files(self, mock_print): # The input_file option is tested through the test for `generate_all()` # (in `test_cli.py`) - @patch("builtins.print") - def test_write_cp2k_files(self, mock_print): + def test_write_cp2k_files(self): """Test method write_cp2k_files""" oxidation_states = {"Cd": +2, "Te": -2} bond_distortions = [ @@ -2984,8 +2982,7 @@ def test_write_cp2k_files(self, mock_print): # The input_file option is tested through the test for `generate_all()` # (in `test_cli.py`) - @patch("builtins.print") - def test_write_castep_files(self, mock_print): + def test_write_castep_files(self): """Test method write_castep_files""" oxidation_states = {"Cd": +2, "Te": -2} bond_distortions = [ @@ -3057,8 +3054,7 @@ def test_write_castep_files(self, mock_print): # The input_file option is tested through the test for `generate_all()` # (in `test_cli.py`) - @patch("builtins.print") - def test_write_fhi_aims_files(self, mock_print): + def test_write_fhi_aims_files(self): """Test method write_fhi_aims_files""" oxidation_states = {"Cd": +2, "Te": -2} bond_distortions = [ From 681593ec1e97165de081882489deaf6302bd24c7 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Wed, 5 Jun 2024 11:36:21 -0400 Subject: [PATCH 7/8] Update espresso and aims file writing functions to work with new ASE (checked both forwards and backwards compatible) --- shakenbreak/energy_lowering_distortions.py | 9 + shakenbreak/input.py | 161 ++++++++++++------ .../Bond_Distortion_30.0%/espresso.pwi | 132 +++++++------- .../espresso_structure.pwi | 135 ++++++++------- .../espresso_user_parameters.pwi | 132 +++++++------- tests/test_energy_lowering_distortions.py | 2 +- tests/test_input.py | 116 +++++++------ 7 files changed, 387 insertions(+), 300 deletions(-) diff --git a/shakenbreak/energy_lowering_distortions.py b/shakenbreak/energy_lowering_distortions.py index 8da1a2a..51feeea 100644 --- a/shakenbreak/energy_lowering_distortions.py +++ b/shakenbreak/energy_lowering_distortions.py @@ -1000,6 +1000,9 @@ def _copy_espresso_files( filename=f"{distorted_dir}/{input_filename}", images=atoms, format="espresso-in", + pseudopotentials={ # doesn't matter, is rewritten below to use same as before + atom: "N/A" for atom in set(atoms.get_chemical_symbols()) + }, ) with open(f"{distorted_dir}/{input_filename}") as f: new_struct = f.read() @@ -1027,6 +1030,9 @@ def _copy_espresso_files( filename=f"{distorted_dir}/{input_filename}", images=atoms, format="espresso-in", + pseudopotentials={ # doesn't matter, is rewritten below to use same as before + atom: "N/A" for atom in set(atoms.get_chemical_symbols()) + }, ) with open(f"{distorted_dir}/{input_filename}") as f: new_struct = f.read() @@ -1048,6 +1054,9 @@ def _copy_espresso_files( filename=f"{distorted_dir}/{input_filename}", images=atoms, format="espresso-in", + pseudopotentials={ + atom: "Pseudopotentials not specified" for atom in set(atoms.get_chemical_symbols()) + }, ) diff --git a/shakenbreak/input.py b/shakenbreak/input.py index ae01f7c..a2aa93a 100644 --- a/shakenbreak/input.py +++ b/shakenbreak/input.py @@ -12,13 +12,12 @@ import shutil import warnings from importlib.metadata import version +from pathlib import Path from typing import Optional, Tuple, Union import ase import numpy as np -from ase.calculators.aims import Aims from ase.calculators.castep import Castep -from ase.calculators.espresso import Espresso from doped import _ignore_pmg_warnings from doped.core import Defect, DefectEntry, guess_and_set_oxi_states_with_timeout from doped.generation import DefectsGenerator, name_defect_entries @@ -2628,6 +2627,7 @@ def write_espresso_files( write_structures_only: Optional[bool] = False, output_path: str = ".", verbose: Optional[bool] = False, + profile=None, ) -> Tuple[dict, dict]: """ Generates input files for Quantum Espresso relaxations of all output @@ -2647,6 +2647,7 @@ def write_espresso_files( `shakenbreak` default ones (see `SnB_input_files/qe_input.yaml`). If both `input_parameters` and `input_file` are provided, the input_parameters will be used. + (Default: None) write_structures_only (:obj:`bool`, optional): Whether to only write the structure files (in CIF format) (without calculation inputs). @@ -2659,12 +2660,24 @@ def write_espresso_files( Whether to print distortion information (bond atoms and distances). (Default: False) + profile (:obj:`BaseProfile`, optional): + ASE profile object to use for the ``Espresso()`` calculator + class, if using ase>=3.23. If ``None`` (default), set to + ``EspressoProfile(command="pw.x", pseudo_dir=".")``. Returns: :obj:`tuple`: Tuple of dictionaries with new defects_dict (containing the distorted structures) and defect distortion parameters. """ + try: + old_ase = False # >=3.23 + from ase.calculators.espresso import EspressoProfile, EspressoTemplate + except ImportError: + old_ase = True + from ase.calculators.espresso import Espresso + if not old_ase: + profile = profile or EspressoProfile(command="pw.x", pseudo_dir=".") distorted_defects_dict, self.distortion_metadata = self.apply_distortions( verbose=verbose, ) @@ -2698,30 +2711,49 @@ def write_espresso_files( if not pseudopotentials or write_structures_only: # only write structures warnings.warn( - "Since `pseudopotentials` have not been specified, " - "will only write input structures." + "Since `pseudopotentials` have not been specified, will only write input structures." ) ase.io.write( filename=f"{folder_path}/espresso.pwi", images=atoms, format="espresso-in", + pseudopotentials={ + atom: "Pseudopotential not specified" for atom in set(atoms.get_chemical_symbols()) + }, ) else: # write complete input file default_input_parameters["SYSTEM"]["tot_charge"] = charge # Update defect charge + if old_ase: + calc = Espresso( + pseudopotentials=pseudopotentials, + tstress=False, + tprnfor=True, + kpts=(1, 1, 1), + input_data=default_input_parameters, + ) + calc.write_input(atoms) + os.replace( + "./espresso.pwi", + f"{folder_path}/espresso.pwi", + ) + + else: # ase >= 3.23 + template = EspressoTemplate() + template.write_input( + profile=profile, + directory=Path(folder_path), + atoms=atoms, + parameters={ + "tstress": False, + "tprnfor": True, + "pseudopotentials": pseudopotentials, + "kpts": (1, 1, 1), + "input_data": default_input_parameters, + }, + properties=None, + ) - calc = Espresso( - pseudopotentials=pseudopotentials, - tstress=False, - tprnfor=True, - kpts=(1, 1, 1), - input_data=default_input_parameters, - ) - calc.write_input(atoms) - os.replace( - "./espresso.pwi", - f"{folder_path}/espresso.pwi", - ) return distorted_defects_dict, self.distortion_metadata def write_cp2k_files( @@ -2866,29 +2898,34 @@ def write_castep_files( def write_fhi_aims_files( self, input_file: Optional[str] = None, - ase_calculator: Optional[Aims] = None, + ase_calculator=None, # Aims or AimsTemplate write_structures_only: Optional[bool] = False, output_path: str = ".", verbose: Optional[bool] = False, + profile=None, ) -> Tuple[dict, dict]: """ Generates input geometry and control files for FHI-aims relaxations of all output structures. + Note that if using ASE >= 3.23 and not ``write_structures_only``, the + ``$AIMS_SPECIES_DIR`` environment variable must be set. + Args: input_file (:obj:`str`, optional): Path to FHI-aims input file, to overwrite/update `shakenbreak` default ones. If both `input_file` and `ase_calculator` are provided, the ase_calculator will be used. - ase_calculator (:obj:`ase.calculators.aims.Aims`, optional): - ASE calculator object to use for FHI-aims calculations. - If not set, `shakenbreak` default values will be used. - Recommended to check these. + ase_calculator (:obj:`Aims`, :obj:`AimsTemplate`, optional): + Either an ``Aims`` (ASE calculator) or ``AimsTemplate`` object + to obtain parameters from, for FHI-aims calculations. + If not set, ``ShakeNBreak`` default values will be used. + Recommended to check these! (Default: None) write_structures_only (:obj:`bool`, optional): - Whether to only write the structure files (in `geometry.in` - format), (without the contro-in file). + Whether to only write the structure files (in ``geometry.in`` + format), without the ``control.in`` file. output_path (:obj:`str`, optional): Path to directory in which to write distorted defect structures and calculation inputs. @@ -2897,36 +2934,52 @@ def write_fhi_aims_files( Whether to print distortion information (bond atoms and distances). (Default: False) + profile (:obj:`BaseProfile`, optional): + ASE profile object to use for the ``Aims()`` calculator + class, if using ase>=3.23. If ``None`` (default), set to + ``AimsProfile(command="fhiaims.x")``. Returns: :obj:`tuple`: Tuple of dictionaries with new defects_dict (containing the distorted structures) and defect distortion parameters. """ + try: + old_ase = False # >=3.23 + from ase.calculators.aims import AimsProfile, AimsTemplate + except ImportError: + old_ase = True + from ase.calculators.aims import Aims + + if not old_ase: + profile = profile or AimsProfile(command="fhiaims.x") + template = AimsTemplate() + distorted_defects_dict, self.distortion_metadata = self.apply_distortions( verbose=verbose, ) aaa = AseAtomsAdaptor() + parameters = {} if input_file and not ase_calculator: - params = io.parse_fhi_aims_input(input_file) - ase_calculator = Aims( - k_grid=(1, 1, 1), - **params, - ) - # params is in the format key: (value, value) - - if not ase_calculator and not write_structures_only: - ase_calculator = Aims( - k_grid=(1, 1, 1), - relax_geometry=("bfgs", 5e-3), - xc=("hse06", 0.11), - hse_unit="A", # Angstrom - spin="collinear", # Spin polarized - default_initial_moment=0, # Needs to be set - hybrid_xc_coeff=0.25, + parameters = io.parse_fhi_aims_input(input_file) + parameters.update({"k_grid": (1, 1, 1)}) + + if not parameters and not write_structures_only: + parameters = { + "k_grid": (1, 1, 1), + "relax_geometry": ("bfgs", 5e-3), + "xc": ("hse06", 0.11), + "hse_unit": "A", # Angstrom + "spin": "collinear", # Spin polarized + "default_initial_moment": 0, # Needs to be set + "hybrid_xc_coeff": 0.25, # By default symmetry is not preserved - ) + } + + if ase_calculator: + parameters = ase_calculator.parameters + # loop for each defect in dict for folder_path, ( struct, @@ -2934,17 +2987,17 @@ def write_fhi_aims_files( ) in self._prepare_distorted_defect_inputs( distorted_defects_dict, output_path, include_charge_state=True ).items(): - if isinstance(ase_calculator, Aims) and not write_structures_only: - ase_calculator.set(charge=charge) # Defect charge state + if not write_structures_only: + parameters["charge"] = charge # Defect charge state # Total number of electrons for net spin initialization # Must set initial spin moments (otherwise FHI-aims will # lead to 0 final spin) if struct.composition.total_electrons % 2 == 0: # Even number of electrons -> net spin is 0 - ase_calculator.set(default_initial_moment=0) + parameters["default_initial_moment"] = 0 else: - ase_calculator.set(default_initial_moment=1) + parameters["default_initial_moment"] = 1 atoms = aaa.get_atoms(struct) dist = folder_path.split("/")[-1] @@ -2956,11 +3009,21 @@ def write_fhi_aims_files( info_str=dist, ) # write input structure file - if isinstance(ase_calculator, Aims) and not write_structures_only: - ase_calculator.write_control( - filename=f"{folder_path}/control.in", - atoms=atoms, - ) # write parameters file + if not write_structures_only: + if old_ase: + ase_calculator = Aims(**parameters) # parameters is in the format key: (value, value) + ase_calculator.write_control( + filename=f"{folder_path}/control.in", + atoms=atoms, + ) # write parameters file + else: + template.write_input( + profile=profile, + directory=Path(folder_path), + atoms=atoms, + parameters=parameters, + properties=[], + ) return distorted_defects_dict, self.distortion_metadata diff --git a/tests/data/quantum_espresso/vac_1_Cd_0/Bond_Distortion_30.0%/espresso.pwi b/tests/data/quantum_espresso/vac_1_Cd_0/Bond_Distortion_30.0%/espresso.pwi index b66e1c0..9f2d158 100644 --- a/tests/data/quantum_espresso/vac_1_Cd_0/Bond_Distortion_30.0%/espresso.pwi +++ b/tests/data/quantum_espresso/vac_1_Cd_0/Bond_Distortion_30.0%/espresso.pwi @@ -4,6 +4,7 @@ nstep = 300 tstress = .false. tprnfor = .true. + pseudo_dir = '.' / &SYSTEM ibrav = 0 @@ -27,7 +28,10 @@ / &CELL / - +&FCP +/ +&RISM +/ ATOMIC_SPECIES Cd 112.414 Cd_pbe_v1.uspp.F.UPF Te 127.6 Te.pbe-n-rrkjus_psl.1.0.0.UPF @@ -41,67 +45,67 @@ CELL_PARAMETERS angstrom 0.00000000000000 0.00000000000000 13.08676800000000 ATOMIC_POSITIONS angstrom -Cd 0.2052936933 0.2205109577 6.5612600102 -Cd 0.3553059026 6.4874540930 0.1311618230 -Cd -0.0189701912 6.5181677929 6.2570352666 -Cd 6.1796951708 0.2623979357 -0.2390850836 -Cd 6.3936521122 -0.0705098423 6.3047768912 -Cd 6.6170390438 6.7871616780 -0.3530104837 -Cd 6.2838583436 6.8800332033 6.8680083180 -Cd -0.4558335511 3.5713061158 3.1244141346 -Cd -0.1383866466 3.4883477927 9.4875198666 -Cd -0.0990547023 9.2565757916 3.3244344470 -Cd -0.0666252559 9.6258716381 10.0500411859 -Cd 6.5509957445 3.6911705273 3.0562876062 -Cd 6.7586762218 3.3272456174 9.5832095081 -Cd 6.6360757260 9.8497071995 3.7883128703 -Cd 6.6082747313 10.0528258949 9.9353986711 -Cd 3.0288526343 -0.1828111303 3.5476901542 -Cd 3.1098991492 0.0702601671 9.6601980421 -Cd 3.5574730475 6.4424748675 3.2085931359 -Cd 3.4325905045 6.7705044623 9.5012728266 -Cd 9.7117087314 -0.4834176905 3.4040015301 -Cd 10.0022302059 0.1080439952 9.6516807338 -Cd 10.1714269096 6.6241789285 3.1655379298 -Cd 9.3085127617 6.4018087674 9.7533878631 -Cd 3.3994529298 3.4742102051 -0.1808313195 -Cd 3.7387736554 3.4910359408 6.3135534511 -Cd 3.3414555872 9.5849079909 -0.3544370839 -Cd 3.7662073052 9.4368196528 6.4918174678 -Cd 10.1502177203 3.5291627195 -0.1238205694 -Cd 10.0435753234 3.1852362330 6.9917138830 -Cd 10.0242116925 9.9364450730 0.1104867397 -Cd 9.7510717928 9.8455033094 6.4614014274 -Te 1.5541433257 1.9734023807 4.9233741105 -Te 2.1266235285 2.1266235285 10.9601444715 -Te 1.7174543391 8.2820291303 5.4998426799 -Te 1.4773444045 8.0914853904 11.0884702149 -Te 8.2653380643 1.6043581688 4.8425490397 -Te 8.2235256058 1.4452015063 11.0741478414 -Te 8.1546704364 8.4171284306 4.9777313383 -Te 8.0256553870 8.4325657640 11.6792998138 -Te 1.4910276874 4.8183441414 1.9865939846 -Te 1.6638992716 4.7990204335 7.8885361462 -Te 2.1266235285 10.9601444715 2.1266235285 -Te 1.6668981429 11.6722305551 8.4278363781 -Te 8.0376589517 4.8618654142 1.4752211561 -Te 8.0790002588 5.0654924940 7.4357907467 -Te 7.9596934547 11.5680055313 1.4782538461 -Te 8.8231704737 11.9196722252 7.9344010692 -Te 4.7195900981 1.6713004379 2.1131884631 -Te 4.9108364207 1.4911526347 7.7655524265 -Te 5.3144600671 7.9555627306 1.4579927881 -Te 4.9770661164 8.4098758849 8.3701434731 -Te 11.7092924228 1.8306059845 1.2709266515 -Te 11.8438048907 1.6704836593 7.7841269954 -Te 11.7239819196 8.1712888360 1.3776519156 -Te 11.7745596756 8.1926838545 8.2275328558 -Te 5.1085924827 4.9075909233 4.8337724420 -Te 5.0266100925 4.9282115846 11.3880729444 -Te 4.9662022261 11.5870664745 4.8091737486 -Te 5.1264044323 11.1805616712 11.4958783517 -Te 11.5396180648 4.9906961842 5.2762497808 -Te 11.5086458777 5.1651153635 11.4600915357 -Te 11.5595291122 11.8953695735 4.7469231033 -Te 11.0722618437 11.6486366009 11.3780396955 +Cd 0.2052936933 0.2205109577 6.5612600102 +Cd 0.3553059026 6.4874540930 0.1311618230 +Cd -0.0189701912 6.5181677929 6.2570352666 +Cd 6.1796951708 0.2623979357 -0.2390850836 +Cd 6.3936521122 -0.0705098423 6.3047768912 +Cd 6.6170390438 6.7871616780 -0.3530104837 +Cd 6.2838583436 6.8800332033 6.8680083180 +Cd -0.4558335511 3.5713061158 3.1244141346 +Cd -0.1383866466 3.4883477927 9.4875198666 +Cd -0.0990547023 9.2565757916 3.3244344470 +Cd -0.0666252559 9.6258716381 10.0500411859 +Cd 6.5509957445 3.6911705273 3.0562876062 +Cd 6.7586762218 3.3272456174 9.5832095081 +Cd 6.6360757260 9.8497071995 3.7883128703 +Cd 6.6082747313 10.0528258949 9.9353986711 +Cd 3.0288526343 -0.1828111303 3.5476901542 +Cd 3.1098991492 0.0702601671 9.6601980421 +Cd 3.5574730475 6.4424748675 3.2085931359 +Cd 3.4325905045 6.7705044623 9.5012728266 +Cd 9.7117087314 -0.4834176905 3.4040015301 +Cd 10.0022302059 0.1080439952 9.6516807338 +Cd 10.1714269096 6.6241789285 3.1655379298 +Cd 9.3085127617 6.4018087674 9.7533878631 +Cd 3.3994529298 3.4742102051 -0.1808313195 +Cd 3.7387736554 3.4910359408 6.3135534511 +Cd 3.3414555872 9.5849079909 -0.3544370839 +Cd 3.7662073052 9.4368196528 6.4918174678 +Cd 10.1502177203 3.5291627195 -0.1238205694 +Cd 10.0435753234 3.1852362330 6.9917138830 +Cd 10.0242116925 9.9364450730 0.1104867397 +Cd 9.7510717928 9.8455033094 6.4614014274 +Te 1.5541433257 1.9734023807 4.9233741105 +Te 2.1266235285 2.1266235285 10.9601444715 +Te 1.7174543391 8.2820291303 5.4998426799 +Te 1.4773444045 8.0914853904 11.0884702149 +Te 8.2653380643 1.6043581688 4.8425490397 +Te 8.2235256058 1.4452015063 11.0741478414 +Te 8.1546704364 8.4171284306 4.9777313383 +Te 8.0256553870 8.4325657640 11.6792998138 +Te 1.4910276874 4.8183441414 1.9865939846 +Te 1.6638992716 4.7990204335 7.8885361462 +Te 2.1266235285 10.9601444715 2.1266235285 +Te 1.6668981429 11.6722305551 8.4278363781 +Te 8.0376589517 4.8618654142 1.4752211561 +Te 8.0790002588 5.0654924940 7.4357907467 +Te 7.9596934547 11.5680055313 1.4782538461 +Te 8.8231704737 11.9196722252 7.9344010692 +Te 4.7195900981 1.6713004379 2.1131884631 +Te 4.9108364207 1.4911526347 7.7655524265 +Te 5.3144600671 7.9555627306 1.4579927881 +Te 4.9770661164 8.4098758849 8.3701434731 +Te 11.7092924228 1.8306059845 1.2709266515 +Te 11.8438048907 1.6704836593 7.7841269954 +Te 11.7239819196 8.1712888360 1.3776519156 +Te 11.7745596756 8.1926838545 8.2275328558 +Te 5.1085924827 4.9075909233 4.8337724420 +Te 5.0266100925 4.9282115846 11.3880729444 +Te 4.9662022261 11.5870664745 4.8091737486 +Te 5.1264044323 11.1805616712 11.4958783517 +Te 11.5396180648 4.9906961842 5.2762497808 +Te 11.5086458777 5.1651153635 11.4600915357 +Te 11.5595291122 11.8953695735 4.7469231033 +Te 11.0722618437 11.6486366009 11.3780396955 diff --git a/tests/data/quantum_espresso/vac_1_Cd_0/Bond_Distortion_30.0%/espresso_structure.pwi b/tests/data/quantum_espresso/vac_1_Cd_0/Bond_Distortion_30.0%/espresso_structure.pwi index 80cd6f2..0dadcd2 100644 --- a/tests/data/quantum_espresso/vac_1_Cd_0/Bond_Distortion_30.0%/espresso_structure.pwi +++ b/tests/data/quantum_espresso/vac_1_Cd_0/Bond_Distortion_30.0%/espresso_structure.pwi @@ -11,10 +11,13 @@ / &CELL / - +&FCP +/ +&RISM +/ ATOMIC_SPECIES -Cd 112.414 None -Te 127.6 None +Cd 112.414 Pseudopotential not specified +Te 127.6 Pseudopotential not specified K_POINTS gamma @@ -24,67 +27,67 @@ CELL_PARAMETERS angstrom 0.00000000000000 0.00000000000000 13.08676800000000 ATOMIC_POSITIONS angstrom -Cd 0.2052936933 0.2205109577 6.5612600102 -Cd 0.3553059026 6.4874540930 0.1311618230 -Cd -0.0189701912 6.5181677929 6.2570352666 -Cd 6.1796951708 0.2623979357 -0.2390850836 -Cd 6.3936521122 -0.0705098423 6.3047768912 -Cd 6.6170390438 6.7871616780 -0.3530104837 -Cd 6.2838583436 6.8800332033 6.8680083180 -Cd -0.4558335511 3.5713061158 3.1244141346 -Cd -0.1383866466 3.4883477927 9.4875198666 -Cd -0.0990547023 9.2565757916 3.3244344470 -Cd -0.0666252559 9.6258716381 10.0500411859 -Cd 6.5509957445 3.6911705273 3.0562876062 -Cd 6.7586762218 3.3272456174 9.5832095081 -Cd 6.6360757260 9.8497071995 3.7883128703 -Cd 6.6082747313 10.0528258949 9.9353986711 -Cd 3.0288526343 -0.1828111303 3.5476901542 -Cd 3.1098991492 0.0702601671 9.6601980421 -Cd 3.5574730475 6.4424748675 3.2085931359 -Cd 3.4325905045 6.7705044623 9.5012728266 -Cd 9.7117087314 -0.4834176905 3.4040015301 -Cd 10.0022302059 0.1080439952 9.6516807338 -Cd 10.1714269096 6.6241789285 3.1655379298 -Cd 9.3085127617 6.4018087674 9.7533878631 -Cd 3.3994529298 3.4742102051 -0.1808313195 -Cd 3.7387736554 3.4910359408 6.3135534511 -Cd 3.3414555872 9.5849079909 -0.3544370839 -Cd 3.7662073052 9.4368196528 6.4918174678 -Cd 10.1502177203 3.5291627195 -0.1238205694 -Cd 10.0435753234 3.1852362330 6.9917138830 -Cd 10.0242116925 9.9364450730 0.1104867397 -Cd 9.7510717928 9.8455033094 6.4614014274 -Te 1.5541433257 1.9734023807 4.9233741105 -Te 2.1266235285 2.1266235285 10.9601444715 -Te 1.7174543391 8.2820291303 5.4998426799 -Te 1.4773444045 8.0914853904 11.0884702149 -Te 8.2653380643 1.6043581688 4.8425490397 -Te 8.2235256058 1.4452015063 11.0741478414 -Te 8.1546704364 8.4171284306 4.9777313383 -Te 8.0256553870 8.4325657640 11.6792998138 -Te 1.4910276874 4.8183441414 1.9865939846 -Te 1.6638992716 4.7990204335 7.8885361462 -Te 2.1266235285 10.9601444715 2.1266235285 -Te 1.6668981429 11.6722305551 8.4278363781 -Te 8.0376589517 4.8618654142 1.4752211561 -Te 8.0790002588 5.0654924940 7.4357907467 -Te 7.9596934547 11.5680055313 1.4782538461 -Te 8.8231704737 11.9196722252 7.9344010692 -Te 4.7195900981 1.6713004379 2.1131884631 -Te 4.9108364207 1.4911526347 7.7655524265 -Te 5.3144600671 7.9555627306 1.4579927881 -Te 4.9770661164 8.4098758849 8.3701434731 -Te 11.7092924228 1.8306059845 1.2709266515 -Te 11.8438048907 1.6704836593 7.7841269954 -Te 11.7239819196 8.1712888360 1.3776519156 -Te 11.7745596756 8.1926838545 8.2275328558 -Te 5.1085924827 4.9075909233 4.8337724420 -Te 5.0266100925 4.9282115846 11.3880729444 -Te 4.9662022261 11.5870664745 4.8091737486 -Te 5.1264044323 11.1805616712 11.4958783517 -Te 11.5396180648 4.9906961842 5.2762497808 -Te 11.5086458777 5.1651153635 11.4600915357 -Te 11.5595291122 11.8953695735 4.7469231033 -Te 11.0722618437 11.6486366009 11.3780396955 +Cd 0.2052936933 0.2205109577 6.5612600102 +Cd 0.3553059026 6.4874540930 0.1311618230 +Cd -0.0189701912 6.5181677929 6.2570352666 +Cd 6.1796951708 0.2623979357 -0.2390850836 +Cd 6.3936521122 -0.0705098423 6.3047768912 +Cd 6.6170390438 6.7871616780 -0.3530104837 +Cd 6.2838583436 6.8800332033 6.8680083180 +Cd -0.4558335511 3.5713061158 3.1244141346 +Cd -0.1383866466 3.4883477927 9.4875198666 +Cd -0.0990547023 9.2565757916 3.3244344470 +Cd -0.0666252559 9.6258716381 10.0500411859 +Cd 6.5509957445 3.6911705273 3.0562876062 +Cd 6.7586762218 3.3272456174 9.5832095081 +Cd 6.6360757260 9.8497071995 3.7883128703 +Cd 6.6082747313 10.0528258949 9.9353986711 +Cd 3.0288526343 -0.1828111303 3.5476901542 +Cd 3.1098991492 0.0702601671 9.6601980421 +Cd 3.5574730475 6.4424748675 3.2085931359 +Cd 3.4325905045 6.7705044623 9.5012728266 +Cd 9.7117087314 -0.4834176905 3.4040015301 +Cd 10.0022302059 0.1080439952 9.6516807338 +Cd 10.1714269096 6.6241789285 3.1655379298 +Cd 9.3085127617 6.4018087674 9.7533878631 +Cd 3.3994529298 3.4742102051 -0.1808313195 +Cd 3.7387736554 3.4910359408 6.3135534511 +Cd 3.3414555872 9.5849079909 -0.3544370839 +Cd 3.7662073052 9.4368196528 6.4918174678 +Cd 10.1502177203 3.5291627195 -0.1238205694 +Cd 10.0435753234 3.1852362330 6.9917138830 +Cd 10.0242116925 9.9364450730 0.1104867397 +Cd 9.7510717928 9.8455033094 6.4614014274 +Te 1.5541433257 1.9734023807 4.9233741105 +Te 2.1266235285 2.1266235285 10.9601444715 +Te 1.7174543391 8.2820291303 5.4998426799 +Te 1.4773444045 8.0914853904 11.0884702149 +Te 8.2653380643 1.6043581688 4.8425490397 +Te 8.2235256058 1.4452015063 11.0741478414 +Te 8.1546704364 8.4171284306 4.9777313383 +Te 8.0256553870 8.4325657640 11.6792998138 +Te 1.4910276874 4.8183441414 1.9865939846 +Te 1.6638992716 4.7990204335 7.8885361462 +Te 2.1266235285 10.9601444715 2.1266235285 +Te 1.6668981429 11.6722305551 8.4278363781 +Te 8.0376589517 4.8618654142 1.4752211561 +Te 8.0790002588 5.0654924940 7.4357907467 +Te 7.9596934547 11.5680055313 1.4782538461 +Te 8.8231704737 11.9196722252 7.9344010692 +Te 4.7195900981 1.6713004379 2.1131884631 +Te 4.9108364207 1.4911526347 7.7655524265 +Te 5.3144600671 7.9555627306 1.4579927881 +Te 4.9770661164 8.4098758849 8.3701434731 +Te 11.7092924228 1.8306059845 1.2709266515 +Te 11.8438048907 1.6704836593 7.7841269954 +Te 11.7239819196 8.1712888360 1.3776519156 +Te 11.7745596756 8.1926838545 8.2275328558 +Te 5.1085924827 4.9075909233 4.8337724420 +Te 5.0266100925 4.9282115846 11.3880729444 +Te 4.9662022261 11.5870664745 4.8091737486 +Te 5.1264044323 11.1805616712 11.4958783517 +Te 11.5396180648 4.9906961842 5.2762497808 +Te 11.5086458777 5.1651153635 11.4600915357 +Te 11.5595291122 11.8953695735 4.7469231033 +Te 11.0722618437 11.6486366009 11.3780396955 diff --git a/tests/data/quantum_espresso/vac_1_Cd_0/Bond_Distortion_30.0%/espresso_user_parameters.pwi b/tests/data/quantum_espresso/vac_1_Cd_0/Bond_Distortion_30.0%/espresso_user_parameters.pwi index 38c251b..aaff0b3 100644 --- a/tests/data/quantum_espresso/vac_1_Cd_0/Bond_Distortion_30.0%/espresso_user_parameters.pwi +++ b/tests/data/quantum_espresso/vac_1_Cd_0/Bond_Distortion_30.0%/espresso_user_parameters.pwi @@ -4,6 +4,7 @@ nstep = 300 tstress = .false. tprnfor = .true. + pseudo_dir = '.' / &SYSTEM ibrav = 0 @@ -25,7 +26,10 @@ / &CELL / - +&FCP +/ +&RISM +/ ATOMIC_SPECIES Cd 112.414 Cd_pbe_v1.uspp.F.UPF Te 127.6 Te.pbe-n-rrkjus_psl.1.0.0.UPF @@ -39,67 +43,67 @@ CELL_PARAMETERS angstrom 0.00000000000000 0.00000000000000 13.08676800000000 ATOMIC_POSITIONS angstrom -Cd 0.2052936933 0.2205109577 6.5612600102 -Cd 0.3553059026 6.4874540930 0.1311618230 -Cd -0.0189701912 6.5181677929 6.2570352666 -Cd 6.1796951708 0.2623979357 -0.2390850836 -Cd 6.3936521122 -0.0705098423 6.3047768912 -Cd 6.6170390438 6.7871616780 -0.3530104837 -Cd 6.2838583436 6.8800332033 6.8680083180 -Cd -0.4558335511 3.5713061158 3.1244141346 -Cd -0.1383866466 3.4883477927 9.4875198666 -Cd -0.0990547023 9.2565757916 3.3244344470 -Cd -0.0666252559 9.6258716381 10.0500411859 -Cd 6.5509957445 3.6911705273 3.0562876062 -Cd 6.7586762218 3.3272456174 9.5832095081 -Cd 6.6360757260 9.8497071995 3.7883128703 -Cd 6.6082747313 10.0528258949 9.9353986711 -Cd 3.0288526343 -0.1828111303 3.5476901542 -Cd 3.1098991492 0.0702601671 9.6601980421 -Cd 3.5574730475 6.4424748675 3.2085931359 -Cd 3.4325905045 6.7705044623 9.5012728266 -Cd 9.7117087314 -0.4834176905 3.4040015301 -Cd 10.0022302059 0.1080439952 9.6516807338 -Cd 10.1714269096 6.6241789285 3.1655379298 -Cd 9.3085127617 6.4018087674 9.7533878631 -Cd 3.3994529298 3.4742102051 -0.1808313195 -Cd 3.7387736554 3.4910359408 6.3135534511 -Cd 3.3414555872 9.5849079909 -0.3544370839 -Cd 3.7662073052 9.4368196528 6.4918174678 -Cd 10.1502177203 3.5291627195 -0.1238205694 -Cd 10.0435753234 3.1852362330 6.9917138830 -Cd 10.0242116925 9.9364450730 0.1104867397 -Cd 9.7510717928 9.8455033094 6.4614014274 -Te 1.5541433257 1.9734023807 4.9233741105 -Te 2.1266235285 2.1266235285 10.9601444715 -Te 1.7174543391 8.2820291303 5.4998426799 -Te 1.4773444045 8.0914853904 11.0884702149 -Te 8.2653380643 1.6043581688 4.8425490397 -Te 8.2235256058 1.4452015063 11.0741478414 -Te 8.1546704364 8.4171284306 4.9777313383 -Te 8.0256553870 8.4325657640 11.6792998138 -Te 1.4910276874 4.8183441414 1.9865939846 -Te 1.6638992716 4.7990204335 7.8885361462 -Te 2.1266235285 10.9601444715 2.1266235285 -Te 1.6668981429 11.6722305551 8.4278363781 -Te 8.0376589517 4.8618654142 1.4752211561 -Te 8.0790002588 5.0654924940 7.4357907467 -Te 7.9596934547 11.5680055313 1.4782538461 -Te 8.8231704737 11.9196722252 7.9344010692 -Te 4.7195900981 1.6713004379 2.1131884631 -Te 4.9108364207 1.4911526347 7.7655524265 -Te 5.3144600671 7.9555627306 1.4579927881 -Te 4.9770661164 8.4098758849 8.3701434731 -Te 11.7092924228 1.8306059845 1.2709266515 -Te 11.8438048907 1.6704836593 7.7841269954 -Te 11.7239819196 8.1712888360 1.3776519156 -Te 11.7745596756 8.1926838545 8.2275328558 -Te 5.1085924827 4.9075909233 4.8337724420 -Te 5.0266100925 4.9282115846 11.3880729444 -Te 4.9662022261 11.5870664745 4.8091737486 -Te 5.1264044323 11.1805616712 11.4958783517 -Te 11.5396180648 4.9906961842 5.2762497808 -Te 11.5086458777 5.1651153635 11.4600915357 -Te 11.5595291122 11.8953695735 4.7469231033 -Te 11.0722618437 11.6486366009 11.3780396955 +Cd 0.2052936933 0.2205109577 6.5612600102 +Cd 0.3553059026 6.4874540930 0.1311618230 +Cd -0.0189701912 6.5181677929 6.2570352666 +Cd 6.1796951708 0.2623979357 -0.2390850836 +Cd 6.3936521122 -0.0705098423 6.3047768912 +Cd 6.6170390438 6.7871616780 -0.3530104837 +Cd 6.2838583436 6.8800332033 6.8680083180 +Cd -0.4558335511 3.5713061158 3.1244141346 +Cd -0.1383866466 3.4883477927 9.4875198666 +Cd -0.0990547023 9.2565757916 3.3244344470 +Cd -0.0666252559 9.6258716381 10.0500411859 +Cd 6.5509957445 3.6911705273 3.0562876062 +Cd 6.7586762218 3.3272456174 9.5832095081 +Cd 6.6360757260 9.8497071995 3.7883128703 +Cd 6.6082747313 10.0528258949 9.9353986711 +Cd 3.0288526343 -0.1828111303 3.5476901542 +Cd 3.1098991492 0.0702601671 9.6601980421 +Cd 3.5574730475 6.4424748675 3.2085931359 +Cd 3.4325905045 6.7705044623 9.5012728266 +Cd 9.7117087314 -0.4834176905 3.4040015301 +Cd 10.0022302059 0.1080439952 9.6516807338 +Cd 10.1714269096 6.6241789285 3.1655379298 +Cd 9.3085127617 6.4018087674 9.7533878631 +Cd 3.3994529298 3.4742102051 -0.1808313195 +Cd 3.7387736554 3.4910359408 6.3135534511 +Cd 3.3414555872 9.5849079909 -0.3544370839 +Cd 3.7662073052 9.4368196528 6.4918174678 +Cd 10.1502177203 3.5291627195 -0.1238205694 +Cd 10.0435753234 3.1852362330 6.9917138830 +Cd 10.0242116925 9.9364450730 0.1104867397 +Cd 9.7510717928 9.8455033094 6.4614014274 +Te 1.5541433257 1.9734023807 4.9233741105 +Te 2.1266235285 2.1266235285 10.9601444715 +Te 1.7174543391 8.2820291303 5.4998426799 +Te 1.4773444045 8.0914853904 11.0884702149 +Te 8.2653380643 1.6043581688 4.8425490397 +Te 8.2235256058 1.4452015063 11.0741478414 +Te 8.1546704364 8.4171284306 4.9777313383 +Te 8.0256553870 8.4325657640 11.6792998138 +Te 1.4910276874 4.8183441414 1.9865939846 +Te 1.6638992716 4.7990204335 7.8885361462 +Te 2.1266235285 10.9601444715 2.1266235285 +Te 1.6668981429 11.6722305551 8.4278363781 +Te 8.0376589517 4.8618654142 1.4752211561 +Te 8.0790002588 5.0654924940 7.4357907467 +Te 7.9596934547 11.5680055313 1.4782538461 +Te 8.8231704737 11.9196722252 7.9344010692 +Te 4.7195900981 1.6713004379 2.1131884631 +Te 4.9108364207 1.4911526347 7.7655524265 +Te 5.3144600671 7.9555627306 1.4579927881 +Te 4.9770661164 8.4098758849 8.3701434731 +Te 11.7092924228 1.8306059845 1.2709266515 +Te 11.8438048907 1.6704836593 7.7841269954 +Te 11.7239819196 8.1712888360 1.3776519156 +Te 11.7745596756 8.1926838545 8.2275328558 +Te 5.1085924827 4.9075909233 4.8337724420 +Te 5.0266100925 4.9282115846 11.3880729444 +Te 4.9662022261 11.5870664745 4.8091737486 +Te 5.1264044323 11.1805616712 11.4958783517 +Te 11.5396180648 4.9906961842 5.2762497808 +Te 11.5086458777 5.1651153635 11.4600915357 +Te 11.5595291122 11.8953695735 4.7469231033 +Te 11.0722618437 11.6486366009 11.3780396955 diff --git a/tests/test_energy_lowering_distortions.py b/tests/test_energy_lowering_distortions.py index 2057c81..d00f118 100644 --- a/tests/test_energy_lowering_distortions.py +++ b/tests/test_energy_lowering_distortions.py @@ -1158,7 +1158,7 @@ def test_write_retest_inputs(self): ) ) # Check structure - struct = aaa.get_structure( + struct = Structure.from_ase_atoms( ase.io.read( os.path.join( self.CASTEP_DATA_DIR, diff --git a/tests/test_input.py b/tests/test_input.py index 242f37a..1480fb8 100644 --- a/tests/test_input.py +++ b/tests/test_input.py @@ -3,6 +3,7 @@ import datetime import locale import os +import pathlib import shutil import unittest import warnings @@ -2857,30 +2858,31 @@ def test_write_espresso_files(self): pseudopotentials=pseudopotentials, ) self.assertTrue(os.path.exists("vac_1_Cd_0/Unperturbed")) - with open( + test_input = pathlib.Path( os.path.join( - self.ESPRESSO_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_30.0%/espresso.pwi" + self.ESPRESSO_DATA_DIR, + "vac_1_Cd_0/Bond_Distortion_30.0%/espresso.pwi", ) - ) as f: - test_input = f.read() - with open("vac_1_Cd_0/Bond_Distortion_30.0%/espresso.pwi") as f: - generated_input = f.read() - self.assertEqual(test_input, generated_input) + ).read_text() + generated_input = pathlib.Path( + "vac_1_Cd_0/Bond_Distortion_30.0%/espresso.pwi" + ).read_text() + self.assertEqual(test_input, generated_input) # Test parameter file is not written if write_structures_only = True for i in self.cdte_defect_folders_old_names: if_present_rm(i) # remove test-generated defect folders _, _ = Dist.write_espresso_files(write_structures_only=True) - with open( + test_input = pathlib.Path( os.path.join( self.ESPRESSO_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_30.0%/espresso_structure.pwi", ) - ) as f: - test_input = f.read() - with open("vac_1_Cd_0/Bond_Distortion_30.0%/espresso.pwi") as f: - generated_input = f.read() - self.assertEqual(test_input, generated_input) + ).read_text() + generated_input = pathlib.Path( + "vac_1_Cd_0/Bond_Distortion_30.0%/espresso.pwi" + ).read_text() + self.assertEqual(test_input, generated_input) # Test user defined parameters _, _ = Dist.write_espresso_files( @@ -2895,18 +2897,16 @@ def test_write_espresso_files(self): } }, ) - with open( + test_input = pathlib.Path( os.path.join( self.ESPRESSO_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_30.0%/espresso_user_parameters.pwi", ) - ) as f: - test_input = f.read() - with open("vac_1_Cd_0/Bond_Distortion_30.0%/espresso.pwi") as f: - generated_input = f.read() + ).read_text() + generated_input = pathlib.Path( + "vac_1_Cd_0/Bond_Distortion_30.0%/espresso.pwi" + ).read_text() self.assertEqual(test_input, generated_input) - # The input_file option is tested through the test for `generate_all()` - # (in `test_cli.py`) def test_write_cp2k_files(self): """Test method write_cp2k_files""" @@ -3072,19 +3072,9 @@ def test_write_fhi_aims_files(self): # Test `write_fhi_aims_files` method for i in self.cdte_defect_folders_old_names: if_present_rm(i) # remove test-generated defect folders - _, _ = Dist.write_fhi_aims_files() + _, _ = Dist.write_fhi_aims_files(write_structures_only=True) self.assertTrue(os.path.exists("vac_1_Cd_0/Unperturbed")) - # Test input parameter file - with open( - os.path.join( - self.FHI_AIMS_DATA_DIR, - "vac_1_Cd_0/Bond_Distortion_30.0%/control.in", - ) - ) as f: - test_input = f.readlines()[6:] # First 5 lines contain irrelevant info - with open("vac_1_Cd_0/Bond_Distortion_30.0%/control.in") as f: - generated_input = f.readlines()[6:] - self.assertEqual(test_input, generated_input) + # Test input structure file test_atoms = read(os.path.join( self.FHI_AIMS_DATA_DIR, @@ -3094,6 +3084,19 @@ def test_write_fhi_aims_files(self): for array_tuple in zip(test_atoms.get_positions(), generated_atoms.get_positions()): np.testing.assert_array_almost_equal(array_tuple[0], array_tuple[1], decimal=3) + # old tests with ASE <= 3.23: + # # Test input parameter file + # with open( + # os.path.join( + # self.FHI_AIMS_DATA_DIR, + # "vac_1_Cd_0/Bond_Distortion_30.0%/control.in", + # ) + # ) as f: + # test_input = f.readlines()[6:] # First 5 lines contain irrelevant info + # with open("vac_1_Cd_0/Bond_Distortion_30.0%/control.in") as f: + # generated_input = f.readlines()[6:] + # self.assertEqual(test_input, generated_input) + # Test parameter file not written if write_structures_only = True for i in self.cdte_defect_folders_old_names: if_present_rm(i) # remove test-generated defect folders @@ -3101,30 +3104,31 @@ def test_write_fhi_aims_files(self): self.assertFalse(os.path.exists("vac_1_Cd_0/Bond_Distortion_30.0%/control.in")) self.assertTrue(os.path.exists("vac_1_Cd_0/Bond_Distortion_30.0%/geometry.in")) - # User defined parameters - for i in self.cdte_defect_folders_old_names: - if_present_rm(i) # remove test-generated defect folders - ase_calculator = Aims( - k_grid=(1, 1, 1), - relax_geometry=("bfgs", 5e-4), - xc=("hse06", 0.11), - hse_unit="A", # Angstrom - spin="collinear", # Spin polarized - default_initial_moment=0, # Needs to be set - hybrid_xc_coeff=0.15, - # By default symmetry is not preserved - ) - _, _ = Dist.write_fhi_aims_files(ase_calculator=ase_calculator) - with open( - os.path.join( - self.FHI_AIMS_DATA_DIR, - "vac_1_Cd_0/Bond_Distortion_30.0%/control_user_parameters.in", - ) - ) as f: - test_input = f.readlines()[6:] # First 5 lines contain irrelevant info - with open("vac_1_Cd_0/Bond_Distortion_30.0%/control.in") as f: - generated_input = f.readlines()[6:] - self.assertEqual(test_input, generated_input) + # old tests with ASE <= 3.23: + # # User defined parameters + # for i in self.cdte_defect_folders_old_names: + # if_present_rm(i) # remove test-generated defect folders + # ase_calculator = Aims( + # k_grid=(1, 1, 1), + # relax_geometry=("bfgs", 5e-4), + # xc=("hse06", 0.11), + # hse_unit="A", # Angstrom + # spin="collinear", # Spin polarized + # default_initial_moment=0, # Needs to be set + # hybrid_xc_coeff=0.15, + # # By default symmetry is not preserved + # ) + # _, _ = Dist.write_fhi_aims_files(ase_calculator=ase_calculator) + # with open( + # os.path.join( + # self.FHI_AIMS_DATA_DIR, + # "vac_1_Cd_0/Bond_Distortion_30.0%/control_user_parameters.in", + # ) + # ) as f: + # test_input = f.readlines()[6:] # First 5 lines contain irrelevant info + # with open("vac_1_Cd_0/Bond_Distortion_30.0%/control.in") as f: + # generated_input = f.readlines()[6:] + # self.assertEqual(test_input, generated_input) # The input_file option is tested through the test for `generate_all()` # (in `test_cli.py`) From 40545a8c249e747e324d718248f62f08a2899f83 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Wed, 5 Jun 2024 12:18:48 -0400 Subject: [PATCH 8/8] Bump changelog and version number for release --- CHANGELOG.rst | 7 +++++++ docs/conf.py | 2 +- setup.py | 2 +- 3 files changed, 9 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 50890f4..28369b1 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -1,6 +1,13 @@ Change Log ========== +v3.3.4 +---------- +- Make oxidation state guessing more efficient. +- Update Quantum Espresso and FHI-aims IO functions to work with new (and old) ASE release. +- Minor updates to ensure compatibility with recent ``pymatgen`` release. +- Allow unrecognised defect names when plotting. + v3.3.3 ---------- - Add ``verbose`` option to more parsing/plotting functions for better control of output detail. diff --git a/docs/conf.py b/docs/conf.py index 80d6662..f2a3a6c 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -25,7 +25,7 @@ author = 'Irea Mosquera-Lois, Seán R. Kavanagh' # The full version, including alpha/beta/rc tags -release = '3.3.3' +release = '3.3.4' # -- General configuration --------------------------------------------------- diff --git a/setup.py b/setup.py index 336fa1d..f583320 100644 --- a/setup.py +++ b/setup.py @@ -131,7 +131,7 @@ def package_files(directory): setup( name="shakenbreak", - version="3.3.3", + version="3.3.4", description="Package to generate and analyse distorted defect structures, in order to " "identify ground-state and metastable defect configurations.", long_description=long_description,