SAMBA-ilum 1.0.0.478__tar.gz → 1.0.0.479__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/PKG-INFO +1 -1
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/__main__.py +1 -1
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/rotation_axis_check.py +6 -6
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/setup.py +1 -1
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/LICENSE.txt +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/README.md +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/SAMBA_ilum.egg-info/requires.txt +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/SAMBA_ilum.egg-info/top_level.txt +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/__init__.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/BZ_2D.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/HeteroStructure_Generator_OLD.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/_info_pseudo.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/a-scan.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/a-scan_analysis.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/bader +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/bader_poscar.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/bader_update.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/charge_transfer.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/chgsum.pl +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/contcar_update.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/data-base_json.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/data-base_union.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/energy_scan.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/hubbard_correction.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/job.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/kpoints.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/lattice_plot3d.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/make_files.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/output.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/potcar.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/vdW_DF.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/xy-scan.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/xy-scan_analysis.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/xyz-scan.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/xyz-scan_analysis.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/z-scan.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/z-scan_analysis.py +0 -0
- {samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/setup.cfg +0 -0
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# Listando os arquivos dentro do diretório "dir_poscar"
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files0 = [name for name in os.listdir(dir_files + '/' + dir_poscar) if os.path.isfile(os.path.join(dir_files + '/' + dir_poscar, name))]
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files0 = [name for name in os.listdir(dir_files + '/' + dir_poscar + '/') if os.path.isfile(os.path.join(dir_files + '/' + dir_poscar + '/', name))]
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#------------
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stop_code = 0
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@@ -98,7 +98,7 @@ for name in files0:
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Lattice_new_file = os.path.join(dir_files + '/' + dir_poscar + '/' , new_name_file)
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estrutura_corrigida.to(fmt="poscar", filename=Lattice_new_file)
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print(f"Estrutura corrigida salva como '{new_name_file}'
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print(f"Estrutura corrigida salva como '{new_name_file}'")
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print(f"-------------------------------------------------------------")
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except np.linalg.LinAlgError:
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if (stop_code == 1):
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print(" ")
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print(f"Remova a versão anterior do
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print(f"Faça um Backup da versão corrigida do
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print(f"Remova a versão anterior do arquivo POSCAR corrigido")
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print(f"Faça um Backup da versão corrigida do arquivo POSCAR para evitar ambiguidades em relação ao cálculo do xy-scan")
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print(f"Após isso, reinicie a execução do código")
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confirmacao = input (" "); confirmacao = str(confirmacao)
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sys.exit()
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if (stop_code > 1):
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print(" ")
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print(f"Remova a versão anterior dos
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print(f"Faça um Backup da versão corrigida dos
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print(f"Remova a versão anterior dos arquivos POSCAR corrigidos")
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print(f"Faça um Backup da versão corrigida dos arquivos POSCAR para evitar ambiguidades em relação ao cálculo do xy-scan")
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print(f"Após isso, reinicie a execução do código")
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confirmacao = input (" "); confirmacao = str(confirmacao)
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sys.exit()
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{samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/HeteroStructure_Generator_OLD.py
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{samba_ilum-1.0.0.478 → samba_ilum-1.0.0.479}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input
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