From b4667a48a20638c50b9ebdca3714abc0147c2c41 Mon Sep 17 00:00:00 2001 From: Abel Carreras Date: Mon, 25 Sep 2023 19:26:00 +0200 Subject: [PATCH 01/11] Add exception to check if FORCE_SETS and FORCE_CONSTANTS are correct --- dynaphopy/interface/phonopy_link.py | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) diff --git a/dynaphopy/interface/phonopy_link.py b/dynaphopy/interface/phonopy_link.py index 63763cf..258b545 100644 --- a/dynaphopy/interface/phonopy_link.py +++ b/dynaphopy/interface/phonopy_link.py @@ -51,7 +51,11 @@ def eigenvectors_normalization(eigenvector): def get_force_sets_from_file(file_name='FORCE_SETS', fs_supercell=None): # Just a wrapper to phonopy function - force_sets = ForceSets(parse_FORCE_SETS(filename=file_name)) + force_sets_raw = parse_FORCE_SETS(filename=file_name) + if force_sets_raw is None: + raise Exception('Error reading FORCE_SETS file. Maybe you wanted to read FORCE_CONSTANTS?') + + force_sets = ForceSets(force_sets_raw) if fs_supercell is not None: force_sets.set_supercell(fs_supercell) @@ -64,7 +68,11 @@ def get_force_sets_from_file(file_name='FORCE_SETS', fs_supercell=None): def get_force_constants_from_file(file_name='FORCE_CONSTANTS', fc_supercell=None): # Just a wrapper to phonopy function - force_constants = ForceConstants(np.array(parse_FORCE_CONSTANTS(filename=file_name))) + force_constants_raw = parse_FORCE_CONSTANTS(filename=file_name) + if force_constants_raw is None: + raise Exception('Error reading FORCE_CONSTANTS file.') + + force_constants = ForceConstants(np.array(force_constants_raw)) if fc_supercell is not None: force_constants.set_supercell(fc_supercell) else: From 5e085d8d9f221ee18593debeda6420cc9544a5e1 Mon Sep 17 00:00:00 2001 From: Abel Carreras Date: Thu, 16 Nov 2023 13:24:32 +0100 Subject: [PATCH 02/11] Add examples for Si --- examples/api_scripts/silicon_pure.py | 10 ++- .../lammps_interface/Si/silicon_script.py | 72 +++++++++++++++++++ 2 files changed, 80 insertions(+), 2 deletions(-) create mode 100644 examples/lammps_interface/Si/silicon_script.py diff --git a/examples/api_scripts/silicon_pure.py b/examples/api_scripts/silicon_pure.py index 36528e2..87e0888 100644 --- a/examples/api_scripts/silicon_pure.py +++ b/examples/api_scripts/silicon_pure.py @@ -2,7 +2,7 @@ # This is an example of how to call dynaphopy from python API using # python objects (trajectory is still read from file) # -from dynaphopy import Quasiparticle +from dynaphopy import Quasiparticle, reading from dynaphopy.atoms import Structure from phonopy.file_IO import parse_FORCE_CONSTANTS, write_FORCE_CONSTANTS from dynaphopy.interface.phonopy_link import ForceConstants @@ -33,12 +33,18 @@ [0.5, 0.5, 0.0]], force_constants=force_constants) + +# (optional) use this to set auto-order [if the order of atoms in supercell does not match dynaphopy's expected order] +order_template = reading.check_atoms_order('XDATCAR', parsers.read_VASP_XDATCAR, structure) + # get trajectory from XDATCAR trajectory = parsers.read_VASP_XDATCAR('XDATCAR', # trajectory filename structure, initial_cut=10000, end_cut=40000, - time_step=0.0005) + time_step=0.0005, + template=order_template # (optional) use this to use auto-order + ) # set main object quasiparticle = Quasiparticle(trajectory) diff --git a/examples/lammps_interface/Si/silicon_script.py b/examples/lammps_interface/Si/silicon_script.py new file mode 100644 index 0000000..7ec6e92 --- /dev/null +++ b/examples/lammps_interface/Si/silicon_script.py @@ -0,0 +1,72 @@ +# +# This is an example of how to call dynaphopy from python API using +# python objects and obtaining the LAMMPS trajectory using python API +# +from dynaphopy import Quasiparticle +from dynaphopy.atoms import Structure +from phonopy.file_IO import parse_FORCE_CONSTANTS, write_FORCE_CONSTANTS +from dynaphopy.interface.phonopy_link import ForceConstants +from dynaphopy.interface.lammps_link import generate_lammps_trajectory +import matplotlib.pyplot as pl + + +# reading force constants in phonopy format +force_constants_phonopy = parse_FORCE_CONSTANTS(filename='FORCE_CONSTANTS') # FORCE_CONSTANTS file in phonopy format +force_constants = ForceConstants(force_constants=force_constants_phonopy, + supercell=[[2, 0, 0], # force constants supercell + [0, 2, 0], + [0, 0, 2]]) + +# prepare unit cell structure +structure = Structure(scaled_positions=[[0.7500000000000000, 0.7500000000000000, 0.7500000000000000], + [0.5000000000000000, 0.0000000000000000, 0.0000000000000000], + [0.7500000000000000, 0.2500000000000000, 0.2500000000000000], + [0.5000000000000000, 0.5000000000000000, 0.5000000000000000], + [0.2500000000000000, 0.7500000000000000, 0.2500000000000000], + [0.0000000000000000, 0.0000000000000000, 0.5000000000000000], + [0.2500000000000000, 0.2500000000000000, 0.7500000000000000], + [0.0000000000000000, 0.5000000000000000, 0.0000000000000000]], + atomic_elements=['Si'] * 8, + cell=[[5.45, 0.00, 0.00], + [0.00, 5.45, 0.00], + [0.00, 0.00, 5.45]], + primitive_matrix=[[0.0, 0.5, 0.5], + [0.5, 0.0, 0.5], + [0.5, 0.5, 0.0]], + force_constants=force_constants) + +# generate trajectory using LAMMPS API +trajectory = generate_lammps_trajectory(structure, + 'in.lammps', + total_time=20, + time_step=0.001, + relaxation_time=1, + supercell=[2, 2, 2], + velocity_only=True, + temperature=100) + +# set main object +quasiparticle = Quasiparticle(trajectory) + +# set parameters for calculation +quasiparticle.select_power_spectra_algorithm(1) # MEM +quasiparticle.set_number_of_mem_coefficients(1000) # Only is used if MEM is selected +quasiparticle.set_frequency_limits([0, 20]) +quasiparticle.set_spectra_resolution(0.05) + +frequencies = quasiparticle.get_frequency_range() + +# compute q-point projected power spectrum at GAMMA +quasiparticle.set_reduced_q_vector([0.0, 0.0, 0.0]) # G Point +ps = quasiparticle.get_power_spectrum_wave_vector() +pl.plot(frequencies, ps, label='Gamma') + +# compute q-point projected power spectrum at L +quasiparticle.set_reduced_q_vector([0.5, 0.5, 0.5]) # L Point +frequencies = quasiparticle.get_frequency_range() +ps = quasiparticle.get_power_spectrum_wave_vector() +pl.plot(frequencies, ps, label='L') + +# plot data +pl.legend() +pl.show() From 7c1c0283264a0cfc1954ef29ca8cb1844f614bc4 Mon Sep 17 00:00:00 2001 From: Abel Carreras Date: Mon, 15 Jan 2024 11:53:32 +0100 Subject: [PATCH 03/11] Update example lammps interface for Si to use FORCE_CONSTANTS --- examples/lammps_interface/Si/FORCE_CONSTANTS | 16385 +++++++++++++++++ examples/lammps_interface/Si/input_si | 7 +- 2 files changed, 16387 insertions(+), 5 deletions(-) create mode 100644 examples/lammps_interface/Si/FORCE_CONSTANTS diff --git a/examples/lammps_interface/Si/FORCE_CONSTANTS b/examples/lammps_interface/Si/FORCE_CONSTANTS new file mode 100644 index 0000000..d32f197 --- /dev/null +++ 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b/examples/lammps_interface/Si/input_si index 051f85b..b852064 100644 --- a/examples/lammps_interface/Si/input_si +++ b/examples/lammps_interface/Si/input_si @@ -1,11 +1,8 @@ STRUCTURE FILE POSCAR POSCAR_unitcell -#FORCE CONSTANTS -FORCE_CONSTANTS_LAMMPS - -FORCE SETS -FORCE_SETS +FORCE CONSTANTS +FORCE_CONSTANTS SUPERCELL MATRIX PHONOPY 2 0 0 From f9b0c40ccf88e55d45b3ab9d63c3ca90e75ffb8d Mon Sep 17 00:00:00 2001 From: Abel Carreras Date: Mon, 15 Jan 2024 16:46:11 +0100 Subject: [PATCH 04/11] implements new keyword to print thermal properties as calculated from force constants (phonopy) --- dynaphopy/__init__.py | 29 +++++++++++++++++++---------- dynaphopy/interface/phonopy_link.py | 6 +++--- scripts/dynaphopy | 9 +++++++-- 3 files changed, 29 insertions(+), 15 deletions(-) diff --git a/dynaphopy/__init__.py b/dynaphopy/__init__.py index 5c1567a..440cf99 100644 --- a/dynaphopy/__init__.py +++ b/dynaphopy/__init__.py @@ -1245,7 +1245,7 @@ def write_mesh_data(self, file_name='mesh_data.yaml'): mesh_data = self.get_mesh_frequencies_and_linewidths() reading.save_mesh_data_to_yaml_file(mesh_data, file_name) - def get_thermal_properties(self, force_constants=None): + def get_thermal_properties(self, force_constants=None, normalize_dos=False): temperature = self.get_temperature() @@ -1257,12 +1257,20 @@ def get_thermal_properties(self, force_constants=None): projected_on_atom=self.parameters.project_on_atom, NAC=self.parameters.use_NAC) + integration = integrate.simps(phonopy_dos[1], x=phonopy_dos[0]) / ( + self.dynamic.structure.get_number_of_atoms() * + self.dynamic.structure.get_number_of_dimensions()) + + if normalize_dos: + phonopy_dos[1] /= integration + integration = 1.0 + if self.parameters.project_on_atom > -1: + phonopy_dos[1] /= self.dynamic.structure.get_number_of_primitive_atoms() + integration /= self.dynamic.structure.get_number_of_primitive_atoms() + free_energy = thm.get_free_energy(temperature, phonopy_dos[0], phonopy_dos[1]) entropy = thm.get_entropy(temperature, phonopy_dos[0], phonopy_dos[1]) c_v = thm.get_cv(temperature, phonopy_dos[0], phonopy_dos[1]) - integration = integrate.simps(phonopy_dos[1], x=phonopy_dos[0]) / ( - self.dynamic.structure.get_number_of_atoms() * - self.dynamic.structure.get_number_of_dimensions()) total_energy = thm.get_total_energy(temperature, phonopy_dos[0], phonopy_dos[1]) if force_constants is not None: @@ -1304,14 +1312,15 @@ def display_thermal_properties(self, from_power_spectrum=False, normalize_dos=Fa print('\nThermal properties per unit cell ({0:.2f} K) [From phonopy (Reference)]\n' '----------------------------------------------'.format(temperature)) - print(' Harmonic Quasiparticle\n') - print('Free energy (not corrected): {0:.4f} {3:.4f} KJ/mol\n' - 'Entropy: {1:.4f} {4:.4f} J/K/mol\n' - 'Cv: {2:.4f} {5:.4f} J/K/mol\n'.format( + print(' Harmonic Quasiparticle\n') + print('Free energy (not corrected): {0:12.4f} {3:12.4f} KJ/mol\n' + 'Entropy: {1:12.4f} {4:12.4f} J/K/mol\n' + 'Cv: {2:12.4f} {5:12.4f} J/K/mol\n'.format( *(harmonic_properties + renormalized_properties))) - harmonic_properties = self.get_thermal_properties() - renormalized_properties = self.get_thermal_properties(force_constants=self.get_renormalized_force_constants()) + harmonic_properties = self.get_thermal_properties(normalize_dos=normalize_dos) + renormalized_properties = self.get_thermal_properties(force_constants=self.get_renormalized_force_constants(), + normalize_dos=normalize_dos) frequency_range = self.get_frequency_range() if from_power_spectrum: diff --git a/dynaphopy/interface/phonopy_link.py b/dynaphopy/interface/phonopy_link.py index 258b545..d255d89 100644 --- a/dynaphopy/interface/phonopy_link.py +++ b/dynaphopy/interface/phonopy_link.py @@ -211,9 +211,9 @@ def obtain_phonopy_thermal_properties(structure, temperature, mesh=(40, 40, 40), phonon.run_thermal_properties(t_step=1, t_min=temperature, t_max=temperature) # t, free_energy, entropy, cv = np.array(phonon.get_thermal_properties()).T[0] thermal_dict = phonon.get_thermal_properties_dict() - free_energy = thermal_dict['free_energy'] - entropy = thermal_dict['entropy'] - cv = thermal_dict['heat_capacity'] + free_energy = sum(thermal_dict['free_energy']) + entropy = sum(thermal_dict['entropy']) + cv = sum(thermal_dict['heat_capacity']) # Normalize to unit cell unit_cell_relation = float(structure.get_number_of_atoms())/structure.get_number_of_primitive_atoms() diff --git a/scripts/dynaphopy b/scripts/dynaphopy index ff15902..6f6a1b5 100755 --- a/scripts/dynaphopy +++ b/scripts/dynaphopy @@ -89,6 +89,9 @@ parser.add_argument('-thm', action='store_true', parser.add_argument('--thm_full', action='store_true', help='print thermal properties from power spectrum') +parser.add_argument('--thm_reference', action='store_true', + help='print reference thermal properties computed with phonopy ') + parser.add_argument('-sdata', '--save_quasiparticle_data', action='store_true', help='save quasiparticle data into a YAML formatted file') @@ -389,11 +392,13 @@ if args.adp: calculation.get_anisotropic_displacement_parameters() if args.thm: - calculation.display_thermal_properties() + calculation.display_thermal_properties(normalize_dos=args.normalize_dos, + print_phonopy=args.thm_reference) if args.thm_full: calculation.display_thermal_properties(from_power_spectrum=True, - normalize_dos=args.normalize_dos) + normalize_dos=args.normalize_dos, + print_phonopy=args.thm_reference) # Temporal interface (name may change) From d6b1f13ac77dcea00e628a3973a68046d7f9813d Mon Sep 17 00:00:00 2001 From: Abel Carreras Date: Tue, 16 Jan 2024 11:11:22 +0100 Subject: [PATCH 05/11] Transform parameters class to Singleton (drops compatibility with py2.7) Add symprec option --- README.md | 2 +- dynaphopy/interface/phonopy_link.py | 11 +++++++++-- dynaphopy/parameters.py | 24 ++++++++++++++++++++++-- scripts/dynaphopy | 4 ++++ 4 files changed, 36 insertions(+), 5 deletions(-) diff --git a/README.md b/README.md index 718aa9d..1fc18e5 100644 --- a/README.md +++ b/README.md @@ -20,7 +20,7 @@ Installation instructions --------------------------------------------------------- 1. Requirements - - Python 2.7.x/3.5 or higher + - Python 3.5 or higher - Phonopy 2.0 or higher (https://phonopy.github.io/phonopy) - Matplotlib - Scipy diff --git a/dynaphopy/interface/phonopy_link.py b/dynaphopy/interface/phonopy_link.py index d255d89..3ae71f3 100644 --- a/dynaphopy/interface/phonopy_link.py +++ b/dynaphopy/interface/phonopy_link.py @@ -5,6 +5,7 @@ from phonopy.harmonic.force_constants import set_tensor_symmetry_PJ from phonopy.units import VaspToTHz from phonopy.structure.symmetry import Symmetry +from dynaphopy.parameters import Parameters # support old phonopy versions try: @@ -87,7 +88,10 @@ def save_force_constants_to_file(force_constants, filename='FORCE_CONSTANTS'): write_FORCE_CONSTANTS(force_constants.get_array(), filename=filename) -def get_phonon(structure, NAC=False, setup_forces=True, custom_supercell=None, symprec=1e-5): +def get_phonon(structure, NAC=False, setup_forces=True, custom_supercell=None, symprec=None): + + if symprec is None: + symprec = Parameters().symprec if custom_supercell is None: super_cell_phonon = structure.get_supercell_phonon() @@ -297,7 +301,10 @@ def get_commensurate_points(structure, fc_supercell): return com_points -def get_equivalent_q_points_by_symmetry(q_point, structure, symprec=1e-5): +def get_equivalent_q_points_by_symmetry(q_point, structure, symprec=None): + + if symprec is None: + symprec = Parameters().symprec bulk = PhonopyAtoms(symbols=structure.get_atomic_elements(), scaled_positions=structure.get_scaled_positions(), diff --git a/dynaphopy/parameters.py b/dynaphopy/parameters.py index 596d4ee..a8e014c 100644 --- a/dynaphopy/parameters.py +++ b/dynaphopy/parameters.py @@ -1,8 +1,17 @@ import numpy as np -# This class contains all the default parameters for DynaPhoPy -class Parameters: +class Singleton(type): + _instances = {} + + def __call__(cls, *args, **kwargs): + if cls not in cls._instances: + cls._instances[cls] = super().__call__(*args, **kwargs) + return cls._instances[cls] + + +# This class contains all the default parameters for DynaPhoPy +class Parameters(metaclass=Singleton): def __init__(self, # General @@ -46,6 +55,7 @@ def __init__(self, # Force constants symmetrize=False, use_symmetry=True, + symmprec=1e-5, # Renormalized frequencies save_renormalized_frequencies=False, @@ -81,6 +91,8 @@ def __init__(self, self._symmetrize = symmetrize self._use_symmetry = use_symmetry + self._symprec = symmprec + self._save_renormalized_frequencies = save_renormalized_frequencies self._modes_vectors_scale = modes_vectors_scale @@ -234,6 +246,14 @@ def use_symmetry(self): def use_symmetry(self, use_symmetry): self._use_symmetry = use_symmetry + @property + def symprec(self): + return self._symprec + + @symprec.setter + def symprec(self, use_symmetry): + self._symprec = use_symmetry + @property def symmetrize(self): return self._symmetrize diff --git a/scripts/dynaphopy b/scripts/dynaphopy index 6f6a1b5..b108877 100755 --- a/scripts/dynaphopy +++ b/scripts/dynaphopy @@ -121,6 +121,9 @@ parser.add_argument('--read_to', metavar='step', type=int, default=None, parser.add_argument('--fcsymm', action='store_true', help='symmetrize force constants') +parser.add_argument('--symprec', metavar='F', type=float, default=1e-5, + help='set symmetry search tolerance for phonopy') + parser.add_argument('--no_symmetry', action='store_true', help='do not use crystal symmetry') @@ -300,6 +303,7 @@ calculation.parameters.degenerate = args.fcsymm calculation.parameters.use_MD_cell_commensurate = args.MD_commensurate calculation.parameters.save_renormalized_frequencies = args.save_renormalized_frequencies calculation.parameters.use_NAC = args.nac +calculation.parameters.symprec = args.symprec calculation.select_fitting_function(args.fitting_function) calculation.set_temperature(args.temperature) From f05d77d3fd8e60c6ae4d3155333b56e9ac1509cb Mon Sep 17 00:00:00 2001 From: Abel Carreras Date: Tue, 6 Feb 2024 11:34:26 +0100 Subject: [PATCH 06/11] Set the resolution of DOS for thermal properties calculations to general resolution tag --- dynaphopy/__init__.py | 15 ++++++++++----- dynaphopy/interface/phonopy_link.py | 4 ++-- 2 files changed, 12 insertions(+), 7 deletions(-) diff --git a/dynaphopy/__init__.py b/dynaphopy/__init__.py index 440cf99..22a77f4 100644 --- a/dynaphopy/__init__.py +++ b/dynaphopy/__init__.py @@ -883,6 +883,7 @@ def plot_power_spectrum_full(self): mesh=self.parameters.mesh_phonopy, freq_min=self.get_frequency_range()[0], freq_max=self.get_frequency_range()[-1], + freq_pitch=self.parameters.spectrum_resolution, projected_on_atom=self.parameters.project_on_atom, NAC=self.parameters.use_NAC) @@ -894,6 +895,7 @@ def plot_power_spectrum_full(self): mesh=self.parameters.mesh_phonopy, freq_min=self.get_frequency_range()[0], freq_max=self.get_frequency_range()[-1], + freq_pitch=self.parameters.spectrum_resolution, force_constants=self._renormalized_force_constants, projected_on_atom=self.parameters.project_on_atom, NAC=self.parameters.use_NAC) @@ -1253,6 +1255,7 @@ def get_thermal_properties(self, force_constants=None, normalize_dos=False): mesh=self.parameters.mesh_phonopy, freq_min=0.01, freq_max=self.get_frequency_range()[-1], + freq_pitch=self.parameters.spectrum_resolution, force_constants=force_constants, projected_on_atom=self.parameters.project_on_atom, NAC=self.parameters.use_NAC) @@ -1279,6 +1282,7 @@ def get_thermal_properties(self, force_constants=None, normalize_dos=False): mesh=self.parameters.mesh_phonopy, freq_min=0.01, freq_max=self.get_frequency_range()[-1], + freq_pitch=self.parameters.spectrum_resolution, projected_on_atom=self.parameters.project_on_atom, NAC=self.parameters.use_NAC) @@ -1311,7 +1315,7 @@ def display_thermal_properties(self, from_power_spectrum=False, normalize_dos=Fa NAC=self.parameters.use_NAC) print('\nThermal properties per unit cell ({0:.2f} K) [From phonopy (Reference)]\n' - '----------------------------------------------'.format(temperature)) + '-----------------------------------------------------------------'.format(temperature)) print(' Harmonic Quasiparticle\n') print('Free energy (not corrected): {0:12.4f} {3:12.4f} KJ/mol\n' 'Entropy: {1:12.4f} {4:12.4f} J/K/mol\n' @@ -1322,6 +1326,7 @@ def display_thermal_properties(self, from_power_spectrum=False, normalize_dos=Fa renormalized_properties = self.get_thermal_properties(force_constants=self.get_renormalized_force_constants(), normalize_dos=normalize_dos) frequency_range = self.get_frequency_range() + resolution = frequency_range[1] - frequency_range[0] if from_power_spectrum: normalization = np.prod(self.dynamic.get_supercell_matrix()) @@ -1345,8 +1350,8 @@ def display_thermal_properties(self, from_power_spectrum=False, normalize_dos=Fa total_energy = thm.get_total_energy(temperature, frequency_range, power_spectrum_dos) power_spectrum_properties = [free_energy, entropy, c_v, total_energy, integration] - print('\nThermal properties per unit cell ({0:.2f} K) [From DoS]\n' - '----------------------------------------------'.format(temperature)) + print('\nThermal properties per unit cell ({0:.2f} K) [From DoS (resolution {1}) ]\n' + '-----------------------------------------------------------------'.format(temperature, resolution)) print(' Harmonic Quasiparticle Power spectrum\n') print('Free energy (KJ/mol): {0:12.4f} {5:12.4f} {10:12.4f}\n' 'Entropy (J/K/mol): {1:12.4f} {6:12.4f} {11:12.4f}\n' @@ -1360,8 +1365,8 @@ def display_thermal_properties(self, from_power_spectrum=False, normalize_dos=Fa plt.axhline(y=0, color='k', ls='dashed') else: - print('\nThermal properties per unit cell ({0:.2f} K) [From DoS]\n' - '----------------------------------------------'.format(temperature)) + print('\nThermal properties per unit cell ({0:.2f} K) [From DoS (resolution {1})]\n' + '-----------------------------------------------------------------'.format(temperature, resolution)) print(' Harmonic Quasiparticle\n') print('Free energy (KJ/mol): {0:12.4f} {5:12.4f}\n' 'Entropy (J/K/mol): {1:12.4f} {6:12.4f}\n' diff --git a/dynaphopy/interface/phonopy_link.py b/dynaphopy/interface/phonopy_link.py index 3ae71f3..6a4ac65 100644 --- a/dynaphopy/interface/phonopy_link.py +++ b/dynaphopy/interface/phonopy_link.py @@ -160,7 +160,7 @@ def obtain_eigenvectors_and_frequencies(structure, q_vector, test_orthonormal=Fa def obtain_phonopy_dos(structure, mesh=(40, 40, 40), force_constants=None, - freq_min=None, freq_max=None, projected_on_atom=-1, NAC=False): + freq_min=None, freq_max=None, freq_pitch=None, projected_on_atom=-1, NAC=False): if force_constants is None: phonon = get_phonon(structure, @@ -176,7 +176,7 @@ def obtain_phonopy_dos(structure, mesh=(40, 40, 40), force_constants=None, if projected_on_atom < 0: phonon.run_mesh(mesh) - phonon.run_total_dos(freq_min=freq_min, freq_max=freq_max, use_tetrahedron_method=True) + phonon.run_total_dos(freq_min=freq_min, freq_max=freq_max, freq_pitch=freq_pitch, use_tetrahedron_method=True) total_dos = np.array([phonon.get_total_dos_dict()['frequency_points'], phonon.get_total_dos_dict()['total_dos']]) From 30d990d08350a676e31a7d017c41e855fcec398a Mon Sep 17 00:00:00 2001 From: Abel Carreras Date: Wed, 21 Feb 2024 12:42:31 +0100 Subject: [PATCH 07/11] fix coordinates in silicon_script.py example --- examples/lammps_interface/Si/silicon_script.py | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/examples/lammps_interface/Si/silicon_script.py b/examples/lammps_interface/Si/silicon_script.py index 7ec6e92..aa45ca4 100644 --- a/examples/lammps_interface/Si/silicon_script.py +++ b/examples/lammps_interface/Si/silicon_script.py @@ -18,14 +18,14 @@ [0, 0, 2]]) # prepare unit cell structure -structure = Structure(scaled_positions=[[0.7500000000000000, 0.7500000000000000, 0.7500000000000000], - [0.5000000000000000, 0.0000000000000000, 0.0000000000000000], - [0.7500000000000000, 0.2500000000000000, 0.2500000000000000], - [0.5000000000000000, 0.5000000000000000, 0.5000000000000000], - [0.2500000000000000, 0.7500000000000000, 0.2500000000000000], - [0.0000000000000000, 0.0000000000000000, 0.5000000000000000], - [0.2500000000000000, 0.2500000000000000, 0.7500000000000000], - [0.0000000000000000, 0.5000000000000000, 0.0000000000000000]], +structure = Structure(scaled_positions=[[0.8750000000000000, 0.8750000000000000, 0.8750000000000000], + [0.8750000000000000, 0.3750000000000000, 0.3750000000000000], + [0.3750000000000000, 0.8750000000000000, 0.3750000000000000], + [0.3750000000000000, 0.3750000000000000, 0.8750000000000000], + [0.1250000000000000, 0.1250000000000000, 0.1250000000000000], + [0.1250000000000000, 0.6250000000000000, 0.6250000000000000], + [0.6250000000000000, 0.1250000000000000, 0.6250000000000000], + [0.6250000000000000, 0.6250000000000000, 0.1250000000000000]], atomic_elements=['Si'] * 8, cell=[[5.45, 0.00, 0.00], [0.00, 5.45, 0.00], From a671081635dca9a5591ef0009228ae9649f6cd65 Mon Sep 17 00:00:00 2001 From: Abel Carreras Date: Wed, 21 Feb 2024 13:29:13 +0100 Subject: [PATCH 08/11] fix typo peak analysis --- dynaphopy/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dynaphopy/__init__.py b/dynaphopy/__init__.py index 22a77f4..4792b1a 100644 --- a/dynaphopy/__init__.py +++ b/dynaphopy/__init__.py @@ -856,7 +856,7 @@ def phonon_width_scan_analysis(self): mem_coefficient_scan_analysis(self.get_vq(), self.dynamic, self.parameters) def phonon_individual_analysis(self): - print("Peak analysis analysis") + print("Peak analysis") fitting.phonon_fitting_analysis(self.get_power_spectrum_phonon(), self.parameters.frequency_range, From 2b4b78973df0f9a67edbfd715826f35d1a706277 Mon Sep 17 00:00:00 2001 From: Abel Carreras Date: Fri, 25 Oct 2024 16:39:14 +0200 Subject: [PATCH 09/11] fix generate_LAMMPS_structure when POSCAR is written with non-grouped atomic types --- dynaphopy/generate_cell.py | 32 ++++++++++++++++---------------- 1 file changed, 16 insertions(+), 16 deletions(-) diff --git a/dynaphopy/generate_cell.py b/dynaphopy/generate_cell.py index b20bfa8..f527ec0 100644 --- a/dynaphopy/generate_cell.py +++ b/dynaphopy/generate_cell.py @@ -38,29 +38,28 @@ def generate_VASP_structure(structure, scaled=False, supercell=(1, 1, 1)): return vasp_POSCAR -def generate_LAMMPS_structure(structure, supercell=(1, 1, 1), by_element=True): +def generate_LAMMPS_structure(structure, supercell=(1, 1, 1)): types = structure.get_atomic_elements(supercell=supercell) - if by_element: + type_index_unique = np.unique(types, return_index=True)[1] - type_index_unique = np.unique(types, return_index=True)[1] - - # To use unique without sorting - sort_index = np.argsort(type_index_unique) - type_index_unique = np.array(type_index_unique)[sort_index] + # To use unique without sorting + sort_index = np.argsort(type_index_unique) + type_index_unique = np.array(type_index_unique)[sort_index] - count_index_unique = np.diff(np.append(type_index_unique, [len(types)])) + count_index_unique = np.diff(np.append(type_index_unique, [len(types)])) - atom_index = [] - for i, index in enumerate(count_index_unique): - atom_index += [i for j in range(index)] - - else: - atom_index = structure.get_atom_type_index(supercell=supercell) + atom_index = [] + for i, index in enumerate(count_index_unique): + atom_index += [i for j in range(index)] atom_index_unique = np.unique(atom_index, return_index=True)[1] + index_dict = {} + for i, v in enumerate(atom_index_unique): + index_dict[types[v]] = i + 1 + masses = structure.get_masses(supercell=supercell) charges = structure.get_charges(supercell=supercell) @@ -123,11 +122,12 @@ def generate_LAMMPS_structure(structure, supercell=(1, 1, 1), by_element=True): if charges is not None: for i, row in enumerate(positions): - lammps_data_file += '{0} {1} {2} {3:20.10f} {4:20.10f} {5:20.10f}\n'.format(i + 1, atom_index[i] + 1, + lammps_data_file += '{0} {1} {2} {3:20.10f} {4:20.10f} {5:20.10f}\n'.format(i + 1, index_dict[types[i]], charges[i], row[0], row[1], row[2]) else: for i, row in enumerate(positions): - lammps_data_file += '{0} {1} {2:20.10f} {3:20.10f} {4:20.10f}\n'.format(i+1, atom_index[i]+1, row[0],row[1],row[2]) + lammps_data_file += '{0:10} {1} {2:20.10f} {3:20.10f} {4:20.10f}\n'.format(i+1, index_dict[types[i]], row[0],row[1],row[2]) + #lammps_data_file += '{0} {1:20.10f} {2:20.10f} {3:20.10f}\n'.format(index_dict[types[i]], row[0],row[1],row[2]) return lammps_data_file From 35ad696943e9134f2986bbbdfc5c70c3278add7d Mon Sep 17 00:00:00 2001 From: Abel Carreras Date: Fri, 25 Oct 2024 18:12:40 +0200 Subject: [PATCH 10/11] update C extensions to be compatible with numpy > 1.7 --- c/correlation.c | 24 ++++++++++++++---------- c/displacements.c | 39 ++++++++++++++++++++++++++------------- c/mem.c | 18 +++++++++++------- 3 files changed, 51 insertions(+), 30 deletions(-) diff --git a/c/correlation.c b/c/correlation.c index 2286cef..02261d5 100644 --- a/c/correlation.c +++ b/c/correlation.c @@ -3,13 +3,15 @@ #include #include #include -#include #if defined(ENABLE_OPENMP) #include #endif +#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION +#include + #undef I // Cross compatibility mingw - gcc @@ -109,8 +111,8 @@ static PyObject* correlation_par (PyObject* self, PyObject *arg, PyObject *keywo static char *kwlist[] = {"frequency", "velocity", "time_step", "step", "integration_method", NULL}; if (!PyArg_ParseTupleAndKeywords(arg, keywords, "OOd|ii", kwlist, &frequency_obj, &velocity_obj, &TimeStep, &Increment, &IntMethod)) return NULL; - PyObject *velocity_array = PyArray_FROM_OTF(velocity_obj, NPY_CDOUBLE, NPY_IN_ARRAY); - PyObject *frequency_array = PyArray_FROM_OTF(frequency_obj, NPY_DOUBLE, NPY_IN_ARRAY); + PyObject *velocity_array = PyArray_FROM_OTF(velocity_obj, NPY_CDOUBLE, NPY_ARRAY_IN_ARRAY); + PyObject *frequency_array = PyArray_FROM_OTF(frequency_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); if (velocity_array == NULL || frequency_array == NULL ) { Py_XDECREF(velocity_array); @@ -118,17 +120,19 @@ static PyObject* correlation_par (PyObject* self, PyObject *arg, PyObject *keywo return NULL; } - _Dcomplex *Velocity = (_Dcomplex *)PyArray_DATA(velocity_array); - double *Frequency = (double*)PyArray_DATA(frequency_array); - int NumberOfData = (int)PyArray_DIM(velocity_array, 0); - int NumberOfFrequencies = (int)PyArray_DIM(frequency_array, 0); + _Dcomplex *Velocity = (_Dcomplex *)PyArray_DATA((PyArrayObject *)velocity_array); + double *Frequency = (double*)PyArray_DATA((PyArrayObject *)frequency_array); + int NumberOfData = (int)PyArray_DIM((PyArrayObject *)velocity_array, 0); + int NumberOfFrequencies = (int)PyArray_DIM((PyArrayObject *)frequency_array, 0); //Create new numpy array for storing result PyArrayObject *PowerSpectrum_object; - int dims[1]={NumberOfFrequencies}; - PowerSpectrum_object = (PyArrayObject *) PyArray_FromDims(1,dims,NPY_DOUBLE); - double *PowerSpectrum = (double*)PyArray_DATA(PowerSpectrum_object); + npy_intp dims[1]={NumberOfFrequencies}; + //PowerSpectrum_object = (PyArrayObject *) PyArray_FromDims(1, dims,NPY_DOUBLE); + PowerSpectrum_object = (PyArrayObject *) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + + double *PowerSpectrum = (double*)PyArray_DATA((PyArrayObject *)PowerSpectrum_object); // Maximum Entropy Method Algorithm if (IntMethod < 0 || IntMethod > 1) { diff --git a/c/displacements.c b/c/displacements.c index 44b886b..a1ecf21 100644 --- a/c/displacements.c +++ b/c/displacements.c @@ -3,6 +3,9 @@ #include #include #include + + +#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION #include @@ -99,9 +102,9 @@ static PyObject *atomic_displacements(PyObject *self, PyObject *arg, PyObject *k static char *kwlist[] = {"trajectory", "positions", "cell", NULL}; if (!PyArg_ParseTupleAndKeywords(arg, keywords, "OOO", kwlist, &Trajectory_obj, &Positions_obj, &Cell_obj)) return NULL; - PyObject *Trajectory_array = PyArray_FROM_OTF(Trajectory_obj, NPY_CDOUBLE, NPY_IN_ARRAY); - PyObject *Positions_array = PyArray_FROM_OTF(Positions_obj, NPY_DOUBLE, NPY_IN_ARRAY); - PyObject *Cell_array = PyArray_FROM_OTF(Cell_obj, NPY_DOUBLE, NPY_IN_ARRAY); + PyObject *Trajectory_array = PyArray_FROM_OTF(Trajectory_obj, NPY_CDOUBLE, NPY_ARRAY_IN_ARRAY); + PyObject *Positions_array = PyArray_FROM_OTF(Positions_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + PyObject *Cell_array = PyArray_FROM_OTF(Cell_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); if (Cell_array == NULL || Trajectory_array == NULL) { Py_XDECREF(Cell_array); @@ -112,11 +115,11 @@ static PyObject *atomic_displacements(PyObject *self, PyObject *arg, PyObject *k // double _Complex *Cell = (double _Complex*)PyArray_DATA(Cell_array); - _Dcomplex *Trajectory = (_Dcomplex*)PyArray_DATA(Trajectory_array); - double *Positions = (double*)PyArray_DATA(Positions_array); + _Dcomplex *Trajectory = (_Dcomplex*)PyArray_DATA((PyArrayObject *)Trajectory_array); + double *Positions = (double*)PyArray_DATA((PyArrayObject *)Positions_array); - int NumberOfData = (int)PyArray_DIM(Trajectory_array, 0); - int NumberOfDimensions = (int)PyArray_DIM(Cell_array, 0); + int NumberOfData = (int)PyArray_DIM((PyArrayObject *)Trajectory_array, 0); + int NumberOfDimensions = (int)PyArray_DIM((PyArrayObject *)Cell_array, 0); // Create new Numpy array to store the result _Dcomplex **Displacement; @@ -196,11 +199,18 @@ static PyObject *atomic_displacements(PyObject *self, PyObject *arg, PyObject *k static _Dcomplex **pymatrix_to_c_array_complex(PyArrayObject *array) { - long n=(*array).dimensions[0]; - long m=(*array).dimensions[1]; + //long n=(*array).dimensions[0]; + //long m=(*array).dimensions[1]; + + long n = PyArray_DIMS(array)[0]; + long m = PyArray_DIMS(array)[1]; + _Dcomplex ** c = malloc(n*sizeof(_Dcomplex)); - _Dcomplex *a = (_Dcomplex *) (*array).data; /* pointer to array data as double _Complex */ + //_Dcomplex *a = (_Dcomplex *) (*array).data; /* pointer to array data as double _Complex */ + + _Dcomplex *a = (_Dcomplex *) PyArray_DATA(array); + for ( int i=0; i #include #include -#include #if defined(ENABLE_OPENMP) #include #endif + +#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION +#include + + #undef I // Cross compatibility mingw - gcc @@ -107,8 +111,8 @@ static PyObject* MaximumEntropyMethod (PyObject* self, PyObject *arg, PyObject * static char *kwlist[] = {"frequency", "velocity", "time_step", "coefficients", NULL}; if (!PyArg_ParseTupleAndKeywords(arg, keywords, "OOd|i", kwlist, &frequency_obj, &velocity_obj, &TimeStep, &NumberOfCoefficients)) return NULL; - PyObject *velocity_array = PyArray_FROM_OTF(velocity_obj, NPY_CDOUBLE, NPY_IN_ARRAY); - PyObject *frequency_array = PyArray_FROM_OTF(frequency_obj, NPY_DOUBLE, NPY_IN_ARRAY); + PyObject *velocity_array = PyArray_FROM_OTF( velocity_obj, NPY_CDOUBLE, NPY_ARRAY_IN_ARRAY); + PyObject *frequency_array = PyArray_FROM_OTF( frequency_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); if (velocity_array == NULL || frequency_array == NULL ) { Py_XDECREF(velocity_array); @@ -116,10 +120,10 @@ static PyObject* MaximumEntropyMethod (PyObject* self, PyObject *arg, PyObject * return NULL; } - _Dcomplex *Velocity = (_Dcomplex *)PyArray_DATA(velocity_array); - double *Frequency = (double*)PyArray_DATA(frequency_array); - int NumberOfData = (int)PyArray_DIM(velocity_array, 0); - int NumberOfFrequencies = (int)PyArray_DIM(frequency_array, 0); + _Dcomplex *Velocity = (_Dcomplex *)PyArray_DATA((PyArrayObject *)velocity_array); + double *Frequency = (double*)PyArray_DATA((PyArrayObject *)frequency_array); + int NumberOfData = (int)PyArray_DIM((PyArrayObject *)velocity_array, 0); + int NumberOfFrequencies = (int)PyArray_DIM((PyArrayObject *)frequency_array, 0); //Create new numpy array for storing result From 839068fd0a03a7862b366ac1a7b5445c3406c619 Mon Sep 17 00:00:00 2001 From: Abel Carreras Date: Fri, 25 Oct 2024 18:24:31 +0200 Subject: [PATCH 11/11] update deprecated calls to np.product --- dynaphopy/atoms.py | 2 +- dynaphopy/dynamics.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/dynaphopy/atoms.py b/dynaphopy/atoms.py index de746e5..3d5b51e 100644 --- a/dynaphopy/atoms.py +++ b/dynaphopy/atoms.py @@ -187,7 +187,7 @@ def get_force_sets(self): if not isinstance(self._force_sets,type(None)): force_atoms_file = self._force_sets.get_dict()['natom'] - force_atoms_input = np.product(np.diagonal(self._force_sets.get_supercell())) * self.get_number_of_atoms() + force_atoms_input = np.prod(np.diagonal(self._force_sets.get_supercell())) * self.get_number_of_atoms() if force_atoms_file != force_atoms_input: print("Error: FORCE_SETS file does not match with SUPERCELL MATRIX") diff --git a/dynaphopy/dynamics.py b/dynaphopy/dynamics.py index 61b5103..9771bcf 100644 --- a/dynaphopy/dynamics.py +++ b/dynaphopy/dynamics.py @@ -108,7 +108,7 @@ def crop_trajectory(self, last_steps): def get_number_of_atoms(self): if self._number_of_atoms is None: - self._number_of_atoms = self.structure.get_number_of_atoms()*np.product(self.get_supercell_matrix()) + self._number_of_atoms = self.structure.get_number_of_atoms()*np.prod(self.get_supercell_matrix()) return self._number_of_atoms def set_time(self, time):