SAMBA-ilum 1.0.0.529__tar.gz → 1.0.0.531__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-1.0.0.529 → samba_ilum-1.0.0.531}/PKG-INFO +1 -1
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/__main__.py +1 -1
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/HeteroStructure_Generator.py +14 -13
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/setup.py +1 -1
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/LICENSE.txt +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/README.md +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/SAMBA_ilum.egg-info/requires.txt +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/SAMBA_ilum.egg-info/top_level.txt +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/__init__.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/BZ_2D.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/Hubbard_U_values.txt +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/_info_pseudo.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/a-scan.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/a-scan_analysis.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/bader +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/bader_poscar.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/bader_update.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/cell_check.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/charge_transfer.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/chgsum.pl +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/contcar_update.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/data-base_json.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/data-base_union.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/energy_scan.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/hubbard_correction.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/job.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/kpoints.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/lattice_plot3d.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/make_files.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/output.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/potcar.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/vdW_DF.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/xy-scan.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/xy-scan_analysis.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/xyz-scan.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/xyz-scan_analysis.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/z-scan.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/z-scan_analysis.py +0 -0
- {samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/setup.cfg +0 -0
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@@ -12,8 +12,9 @@ import hashlib
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import shutil
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import math
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import uuid
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import json
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import sys
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import os
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#---------------------------------------------
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@@ -1975,17 +1976,17 @@ for i in range(len(files)):
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VTemp1 = VTemp[-1].split()
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#-------------------------
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pulo = n_Lattice +4
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tag1_str =
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tag2_str =
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tag3_str =
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tag4_str =
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tag5_str =
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tag6_str =
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tag7_str =
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tag8_str =
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tag9_str =
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tag10_str =
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tag1_str = VTemp[pulo + 1]; tag1 = [float(x) for x in tag1_str.split('_')] # mismatch_areas_12_21
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tag2_str = VTemp[pulo + 5]; tag2 = [float(x) for x in tag2_str.split('_')] # var_areas
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tag3_str = VTemp[pulo + 9]; tag3 = [float(x) for x in tag3_str.split('_')] # var_vectors
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tag4_str = VTemp[pulo + 13]; tag4 = [float(x) for x in tag4_str.split('_')] # mismatch_angles_12_21
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tag5_str = VTemp[pulo + 17]; tag5 = [float(x) for x in tag5_str.split('_')] # var_angles
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tag6_str = VTemp[pulo + 21]; tag6 = [float(x) for x in tag6_str.split('_')] # rotation_angle
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tag7_str = VTemp[pulo + 25]; tag7 = [float(x) for x in tag7_str.split('_')] # MSCell_1
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tag8_str = VTemp[pulo + 29]; tag8 = [float(x) for x in tag8_str.split('_')] # MSCell_2
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tag9_str = VTemp[pulo + 33]; tag9 = [float(x) for x in tag9_str.split('_')] # MDeform_1
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tag10_str = VTemp[pulo + 37]; tag10 = [float(x) for x in tag10_str.split('_')] # MDeform_2
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#--------------------------------------------------------------------------------------------
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data_hash = [tag1, tag2, tag3, tag4, tag5, tag6, tag7, tag8, tag9, tag10]
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#------------------------------------------------------------------------
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new_id = hashlib.sha1(json.dumps(data_hash, separators=(',', ':')).encode('utf-8')).hexdigest()[:8]
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{samba_ilum-1.0.0.529 → samba_ilum-1.0.0.531}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input
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