LICENSE
LICENSE_Main
MANIFEST.in
README.md
setup.cfg
setup.py
examples/MD.tar
examples/2D_MoS2/DFT_Shear_strength.dat
examples/2D_MoS2/DFT_Shear_work_hardening_rate.dat
examples/2D_MoS2/DFT_Tensile_biaxial_strength.dat
examples/2D_MoS2/DFT_Tensile_biaxial_work_hardening_rate.dat
examples/2D_MoS2/DFT_Tensile_x_strength.dat
examples/2D_MoS2/DFT_Tensile_x_work_hardening_rate.dat
examples/2D_MoS2/DFT_Tensile_y_strength.dat
examples/2D_MoS2/DFT_Tensile_y_work_hardening_rate.dat
examples/2D_MoS2/DFT_ideal_strength_strength.dat
examples/2D_MoS2/DFT_ideal_strength_work_hardening_rate.dat
examples/2D_MoS2/DFT_indent_strength_strength.dat
examples/2D_MoS2/DFT_struct_Shear.ss
examples/2D_MoS2/DFT_struct_Tensile_biaxial.ss
examples/2D_MoS2/DFT_struct_Tensile_x.ss
examples/2D_MoS2/DFT_struct_Tensile_y.ss
examples/2D_MoS2/DFT_struct_ideal_strength.ss
examples/2D_MoS2/DFT_ys2dstress_Shear.out
examples/2D_MoS2/DFT_ys2dstress_Tensile_biaxial.out
examples/2D_MoS2/DFT_ys2dstress_Tensile_x.out
examples/2D_MoS2/DFT_ys2dstress_Tensile_y.out
examples/2D_MoS2/DFT_ys2dstress_ideal_strength_20240524-090023.backup
examples/2D_MoS2/INCARs
examples/2D_MoS2/KPOINTS-sd
examples/2D_MoS2/MoS2.vasp
examples/2D_MoS2/computetime.log
examples/2D_MoS2/enthalpy.dat
examples/2D_MoS2/oldDFT_Tensile_x_strength.dat
examples/2D_MoS2/schmid_factor.dat
examples/2D_MoS2/smatool.in
examples/2D_MoS2/smatool.log
examples/2D_MoS2/stress-strain_2D_MoS2.agr
examples/2D_MoS2/ys2dstress_Shear_20231212-125424.backup
examples/2D_MoS2/ys2dstress_Tensile_biaxial_20231212-124242.backup
examples/2D_MoS2/ys2dstress_Tensile_x_20231212-113418.backup
examples/2D_MoS2/ys2dstress_Tensile_y_20231212-121432.backup
examples/2D_MoS2/ys2dstress_ideal_strength_20231212-131900.backup
examples/2D_MoS2/OPT/CHG
examples/2D_MoS2/OPT/CHGCAR
examples/2D_MoS2/OPT/CONTCAR
examples/2D_MoS2/OPT/DOSCAR
examples/2D_MoS2/OPT/EIGENVAL
examples/2D_MoS2/OPT/IBZKPT
examples/2D_MoS2/OPT/INCAR
examples/2D_MoS2/OPT/KPOINTS
examples/2D_MoS2/OPT/OSZICAR
examples/2D_MoS2/OPT/OUTCAR
examples/2D_MoS2/OPT/PCDAT
examples/2D_MoS2/OPT/POSCAR
examples/2D_MoS2/OPT/POTCAR
examples/2D_MoS2/OPT/REPORT
examples/2D_MoS2/OPT/WAVECAR
examples/2D_MoS2/OPT/XDATCAR
examples/2D_MoS2/OPT/ase-sort.dat
examples/2D_MoS2/OPT/log.vasp
examples/2D_MoS2/OPT/optimized_structure.cif
examples/2D_MoS2/OPT/optimized_structure.traj
examples/2D_MoS2/OPT/vasp.out
examples/2D_MoS2/OPT/vasprun.xml
examples/2D_MoS2/Yield/CHG
examples/2D_MoS2/Yield/CHGCAR
examples/2D_MoS2/Yield/CONTCAR
examples/2D_MoS2/Yield/DOSCAR
examples/2D_MoS2/Yield/EIGENVAL
examples/2D_MoS2/Yield/IBZKPT
examples/2D_MoS2/Yield/INCAR
examples/2D_MoS2/Yield/KPOINTS
examples/2D_MoS2/Yield/OSZICAR
examples/2D_MoS2/Yield/OUTCAR
examples/2D_MoS2/Yield/PCDAT
examples/2D_MoS2/Yield/POSCAR
examples/2D_MoS2/Yield/POTCAR
examples/2D_MoS2/Yield/REPORT
examples/2D_MoS2/Yield/WAVECAR
examples/2D_MoS2/Yield/XDATCAR
examples/2D_MoS2/Yield/ase-sort.dat
examples/2D_MoS2/Yield/log.vasp
examples/2D_MoS2/Yield/vasp.out
examples/2D_MoS2/Yield/vasprun.xml
examples/2D_MoS2/potentials/potpaw_PBE/Mo/POTCAR
examples/2D_MoS2/potentials/potpaw_PBE/S/POTCAR
examples/2D_MoS2/yieldstrength_plots/yield_strength_DFT_Shear.png
examples/2D_MoS2/yieldstrength_plots/yield_strength_DFT_Tensile_biaxial.png
examples/2D_MoS2/yieldstrength_plots/yield_strength_DFT_Tensile_x.png
examples/2D_MoS2/yieldstrength_plots/yield_strength_DFT_Tensile_y.png
examples/2D_MoS2/yieldstrength_plots/yield_strength_DFT_ideal_strength.png
examples/BN_Nanoribbon/DFT_Shear_strength.dat
examples/BN_Nanoribbon/DFT_Tensile_biaxial_strength.dat
examples/BN_Nanoribbon/DFT_Tensile_x_strength.dat
examples/BN_Nanoribbon/DFT_Tensile_y_strength.dat
examples/BN_Nanoribbon/DFT_Tensile_z_strength.dat
examples/BN_Nanoribbon/DFT_ideal_strength_strength.dat
examples/BN_Nanoribbon/DFT_struct_Shear.ss
examples/BN_Nanoribbon/DFT_struct_Tensile_biaxial.ss
examples/BN_Nanoribbon/DFT_struct_Tensile_x.ss
examples/BN_Nanoribbon/DFT_struct_Tensile_y.ss
examples/BN_Nanoribbon/DFT_struct_Tensile_z.ss
examples/BN_Nanoribbon/DFT_struct_ideal_strength.ss
examples/BN_Nanoribbon/DFT_ys2dstress_Shear.out
examples/BN_Nanoribbon/DFT_ys2dstress_Tensile_biaxial.out
examples/BN_Nanoribbon/DFT_ys2dstress_Tensile_x.out
examples/BN_Nanoribbon/DFT_ys2dstress_Tensile_y.out
examples/BN_Nanoribbon/DFT_ys2dstress_Tensile_z.out
examples/BN_Nanoribbon/DFT_ys2dstress_ideal_strength.out
examples/BN_Nanoribbon/INCARs
examples/BN_Nanoribbon/KPOINTS-sd
examples/BN_Nanoribbon/bn_nanoribbon.vasp
examples/BN_Nanoribbon/computetime.log
examples/BN_Nanoribbon/smatool.in
examples/BN_Nanoribbon/ystool.in
examples/Graphene/11_1-1/DFT_Shear_strength.dat
examples/Graphene/11_1-1/DFT_Shear_work_hardening_rate.dat
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examples/Graphene/11_1-1/DFT_Tensile_biaxial_work_hardening_rate.dat
examples/Graphene/11_1-1/DFT_Tensile_x_strength.dat
examples/Graphene/11_1-1/DFT_Tensile_x_work_hardening_rate.dat
examples/Graphene/11_1-1/DFT_Tensile_y_strength.dat
examples/Graphene/11_1-1/DFT_Tensile_y_work_hardening_rate.dat
examples/Graphene/11_1-1/DFT_ideal_strength_strength.dat
examples/Graphene/11_1-1/DFT_ideal_strength_work_hardening_rate.dat
examples/Graphene/11_1-1/DFT_indent_strength_strength.dat
examples/Graphene/11_1-1/DFT_struct_Shear.ss
examples/Graphene/11_1-1/DFT_struct_Tensile_biaxial.ss
examples/Graphene/11_1-1/DFT_struct_Tensile_x.ss
examples/Graphene/11_1-1/DFT_struct_Tensile_y.ss
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examples/Graphene/11_1-1/DFT_ys2dstress_Tensile_x.out
examples/Graphene/11_1-1/DFT_ys2dstress_Tensile_y.out
examples/Graphene/11_1-1/DFT_ys2dstress_ideal_strength.out
examples/Graphene/11_1-1/DFT_ys2dstress_indent_strength.out
examples/Graphene/11_1-1/INCARs
examples/Graphene/11_1-1/KPOINTS-sd
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examples/Graphene/11_1-1/enthalpy_DFT_Tensile_biaxial.dat
examples/Graphene/11_1-1/enthalpy_DFT_Tensile_x.dat
examples/Graphene/11_1-1/enthalpy_DFT_Tensile_y.dat
examples/Graphene/11_1-1/enthalpy_DFT_ideal_strength.dat
examples/Graphene/11_1-1/graphene.vasp
examples/Graphene/11_1-1/origsmatool.in
examples/Graphene/11_1-1/pressure_derivative_DFT_Shear.dat
examples/Graphene/11_1-1/pressure_derivative_DFT_Tensile_biaxial.dat
examples/Graphene/11_1-1/pressure_derivative_DFT_Tensile_x.dat
examples/Graphene/11_1-1/pressure_derivative_DFT_Tensile_y.dat
examples/Graphene/11_1-1/pressure_derivative_DFT_ideal_strength.dat
examples/Graphene/11_1-1/pressure_derivative_DFT_indent_strength.dat
examples/Graphene/11_1-1/schmid_factor.dat
examples/Graphene/11_1-1/smatool.in
examples/Graphene/11_1-1/smatool.log
examples/Graphene/11_1-1/smatool.out
examples/Graphene/11_1-1/smatoolcompute.time
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examples/Graphene/11_1-1/OPT/KPOINTS
examples/Graphene/11_1-1/OPT/OSZICAR
examples/Graphene/11_1-1/OPT/OUTCAR
examples/Graphene/11_1-1/OPT/PCDAT
examples/Graphene/11_1-1/OPT/POSCAR
examples/Graphene/11_1-1/OPT/POSCAR_rotated
examples/Graphene/11_1-1/OPT/POTCAR
examples/Graphene/11_1-1/OPT/REPORT
examples/Graphene/11_1-1/OPT/WAVECAR
examples/Graphene/11_1-1/OPT/XDATCAR
examples/Graphene/11_1-1/OPT/ase-sort.dat
examples/Graphene/11_1-1/OPT/log
examples/Graphene/11_1-1/OPT/optimized_structure.cif
examples/Graphene/11_1-1/OPT/optimized_structure.traj
examples/Graphene/11_1-1/OPT/structure_rotated.cif
examples/Graphene/11_1-1/OPT/vasp.out
examples/Graphene/11_1-1/OPT/vasprun.xml
examples/Graphene/11_1-1/Yield/CHG
examples/Graphene/11_1-1/Yield/CHGCAR
examples/Graphene/11_1-1/Yield/CONTCAR
examples/Graphene/11_1-1/Yield/DOSCAR
examples/Graphene/11_1-1/Yield/EIGENVAL
examples/Graphene/11_1-1/Yield/IBZKPT
examples/Graphene/11_1-1/Yield/INCAR
examples/Graphene/11_1-1/Yield/KPOINTS
examples/Graphene/11_1-1/Yield/OSZICAR
examples/Graphene/11_1-1/Yield/OUTCAR
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examples/Graphene/11_1-1/Yield/REPORT
examples/Graphene/11_1-1/Yield/WAVECAR
examples/Graphene/11_1-1/Yield/XDATCAR
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examples/Graphene/11_1-1/smatool_plots/eos_DFT_Tensile_x.png
examples/Graphene/11_1-1/smatool_plots/yield_strength_DFT_Tensile_x.png
examples/Graphene/11_1-1/test/DFT_indent_strength_strength.dat
examples/Graphene/11_1-1/test/DFT_indent_strength_work_hardening_rate.dat
examples/Graphene/11_1-1/test/DFT_struct_indent_strength.ss
examples/Graphene/11_1-1/test/DFT_ys2dstress_indent_strength.out
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examples/Graphene/11_1-1/test/schmid_factor.dat
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examples/Graphene/11_1-1/test/OPT/vasp.out
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examples/Graphene/11_1-1/test/Yield/strain_distribution_for_0.03.png
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examples/Graphene/11_1-1/test/Yield/strain_distribution_for_0.06.png
examples/Graphene/11_1-1/test/Yield/strain_distribution_for_0.07.png
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examples/Graphene/11_1-1/test/Yield/strain_distribution_for_0.09000000000000001.png
examples/Graphene/11_1-1/test/Yield/strain_distribution_for_0.1.png
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examples/Graphene/NoSlip/DFT_Tensile_y_work_hardening_rate.dat
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examples/Graphene/NoSlip/DFT_indent_strength_strength.dat
examples/Graphene/NoSlip/DFT_indent_strength_work_hardening_rate.dat
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examples/Graphene/NoSlip/DFT_struct_Tensile_biaxial.ss
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examples/Graphene/NoSlip/DFT_struct_Tensile_y.ss
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examples/Graphene/NoSlip/DFT_struct_indent_strength.ss
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examples/Graphene/NoSlip/DFT_ys2dstress_ideal_strength.out
examples/Graphene/NoSlip/DFT_ys2dstress_indent_strength.out
examples/Graphene/NoSlip/INCARs
examples/Graphene/NoSlip/KPOINTS-sd
examples/Graphene/NoSlip/enthalpy_DFT_Shear.dat
examples/Graphene/NoSlip/enthalpy_DFT_Tensile_biaxial.dat
examples/Graphene/NoSlip/enthalpy_DFT_Tensile_x.dat
examples/Graphene/NoSlip/enthalpy_DFT_Tensile_y.dat
examples/Graphene/NoSlip/enthalpy_DFT_ideal_strength.dat
examples/Graphene/NoSlip/enthalpy_DFT_indent_strength.dat
examples/Graphene/NoSlip/graphene.vasp
examples/Graphene/NoSlip/pressure_derivative_DFT_Shear.dat
examples/Graphene/NoSlip/pressure_derivative_DFT_Tensile_biaxial.dat
examples/Graphene/NoSlip/pressure_derivative_DFT_Tensile_x.dat
examples/Graphene/NoSlip/pressure_derivative_DFT_Tensile_y.dat
examples/Graphene/NoSlip/pressure_derivative_DFT_ideal_strength.dat
examples/Graphene/NoSlip/pressure_derivative_DFT_indent_strength.dat
examples/Graphene/NoSlip/smatool.in
examples/Graphene/NoSlip/smatool.log
examples/Graphene/NoSlip/smatool.out
examples/Graphene/NoSlip/smatoolcompute.time
examples/Graphene/NoSlip/OPT/CHG
examples/Graphene/NoSlip/OPT/CHGCAR
examples/Graphene/NoSlip/OPT/CONTCAR
examples/Graphene/NoSlip/OPT/DOSCAR
examples/Graphene/NoSlip/OPT/EIGENVAL
examples/Graphene/NoSlip/OPT/IBZKPT
examples/Graphene/NoSlip/OPT/INCAR
examples/Graphene/NoSlip/OPT/KPOINTS
examples/Graphene/NoSlip/OPT/OSZICAR
examples/Graphene/NoSlip/OPT/OUTCAR
examples/Graphene/NoSlip/OPT/PCDAT
examples/Graphene/NoSlip/OPT/POSCAR
examples/Graphene/NoSlip/OPT/POTCAR
examples/Graphene/NoSlip/OPT/REPORT
examples/Graphene/NoSlip/OPT/WAVECAR
examples/Graphene/NoSlip/OPT/XDATCAR
examples/Graphene/NoSlip/OPT/ase-sort.dat
examples/Graphene/NoSlip/OPT/log
examples/Graphene/NoSlip/OPT/optimized_structure.cif
examples/Graphene/NoSlip/OPT/optimized_structure.traj
examples/Graphene/NoSlip/OPT/vasp.out
examples/Graphene/NoSlip/OPT/vasprun.xml
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src/__init__.py
src/bck_euler_angles_rotation.py
src/bcksmatoolgui.py
src/calculate_stress.py
src/calculate_stress_qe.py
src/elastic_energydensity.py
src/euler_angles_rotation.py
src/modify_incar.py
src/optimize_struct.py
src/optimize_struct_qe.py
src/process_stress.py
src/process_struct.py
src/read_write.py
src/shear_tensile_constraint.py
src/smatool
src/smatoolgui.py
src/smatoolgui_standalone.py
src/stress_read_write.py
src/thermocalc.py
src/write_inputs.py
src/smatool.egg-info/PKG-INFO
src/smatool.egg-info/SOURCES.txt
src/smatool.egg-info/dependency_links.txt
src/smatool.egg-info/requires.txt
src/smatool.egg-info/top_level.txt
utility/README.txt
utility/download_qe_pseudo.py
utility/pseudo.info
utility/qepotential
utility/setup.py
utility/build/lib/download_qe_pseudo.py
utility/build/scripts-3.11/download_qe_pseudo.py
utility/build/scripts-3.9/download_qe_pseudo.py
utility/qe_potential.egg-info/PKG-INFO
utility/qe_potential.egg-info/SOURCES.txt
utility/qe_potential.egg-info/dependency_links.txt
utility/qe_potential.egg-info/entry_points.txt
utility/qe_potential.egg-info/not-zip-safe
utility/qe_potential.egg-info/requires.txt
utility/qe_potential.egg-info/top_level.txt
utility/qepotential.egg-info/PKG-INFO
utility/qepotential.egg-info/SOURCES.txt
utility/qepotential.egg-info/dependency_links.txt
utility/qepotential.egg-info/entry_points.txt
utility/qepotential.egg-info/not-zip-safe
utility/qepotential.egg-info/requires.txt
utility/qepotential.egg-info/top_level.txt