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manueldsdias
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documentation_mdsd
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.github/
workflows
.github/
workflows
_static
_static
tutorials/
T4_lysozyme
tutorials/
T4_lysozyme
AQUA-FOE.rst
AQUA-FOE.rst
BOMD.rst
BOMD.rst
DFTB.rst
DFTB.rst
EDA.rst
EDA.rst
EMFT_in_ONETEP.rst
EMFT_in_ONETEP.rst
Geometry_Relaxation.rst
Geometry_Relaxation.rst
Makefile
Makefile
ONETEP_DFT+U_README.rst
ONETEP_DFT+U_README.rst
README.md
README.md
README_Doc.txt
README_Doc.txt
VDW-DF.rst
VDW-DF.rst
VDW-correction.rst
VDW-correction.rst
cDFT.rst
cDFT.rst
ci.rst
ci.rst
conduction.rst
conduction.rst
conf.py
conf.py
cutoff_coulomb.rst
cutoff_coulomb.rst
ddec.rst
ddec.rst
developer_area.rst
developer_area.rst
dipole_correction.rst
dipole_correction.rst
eels_in_onetep.rst
eels_in_onetep.rst
eld.rst
eld.rst
gpu.rst
gpu.rst
hfx.rst
hfx.rst
implicit_solvation_v3.rst
implicit_solvation_v3.rst
index.rst
index.rst
index_correlation_constrained.rst
index_correlation_constrained.rst
index_dftb.rst
index_dftb.rst
index_dynamics.rst
index_dynamics.rst
index_geoopt.rst
index_geoopt.rst
index_gpu.rst
index_gpu.rst
index_ground_state.rst
index_ground_state.rst
index_population.rst
index_population.rst
index_properties.rst
index_properties.rst
index_qmmm.rst
index_qmmm.rst
index_spectroscopy.rst
index_spectroscopy.rst
index_transition_states.rst
index_transition_states.rst
kpoints_and_spin.rst
kpoints_and_spin.rst
ldos_calculations.rst
ldos_calculations.rst
lr_tddft.rst
lr_tddft.rst
nbo_onetep.rst
nbo_onetep.rst
nudged-elastic-band.rst
nudged-elastic-band.rst
onetep_edft_documentation.rst
onetep_edft_documentation.rst
onetep_kernel_diis_documentation.rst
onetep_kernel_diis_documentation.rst
performance.rst
performance.rst
phonons.rst
phonons.rst
pseudoatomic_solver.rst
pseudoatomic_solver.rst
realspace_local_pseudo.rst
realspace_local_pseudo.rst
recip_precond.rst
recip_precond.rst
scissor_operator.rst
scissor_operator.rst
spectral_function_unfolding.rst
spectral_function_unfolding.rst
starting_with_onetep.rst
starting_with_onetep.rst
stress.rst
stress.rst
symmetry.rst
symmetry.rst
template_mod.F90
template_mod.F90
tinktep.rst
tinktep.rst
transport.rst
transport.rst
working_with_github.rst
working_with_github.rst
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