.gitignore
.gitlab-ci.yml
.gitmodules
README.md
pyproject.toml
setup.py
.github/workflows/wheels.yml
doc/Makefile
doc/make.bat
doc/source/QEpy.bib
doc/source/conf.py
doc/source/contact.rst
doc/source/faq.rst
doc/source/index.rst
doc/source/install.rst
doc/source/development/development.rst
doc/source/development/documentation.rst
doc/source/qepy/calculator.rst
doc/source/qepy/driver.rst
doc/source/qepy/io.rst
doc/source/qepy/qepy.rst
doc/source/static/custom.css
doc/source/templates/breadcrumbs.html
doc/source/templates/footer.html
doc/source/tutorials/tutorials.rst
doc/source/tutorials/jupyter/dirac_exchange.ipynb
doc/source/tutorials/jupyter/dos_band_graphene.ipynb
doc/source/tutorials/jupyter/qepy_scf.ipynb
doc/source/tutorials/jupyter/qepy_scf_iterative.ipynb
doc/source/tutorials/jupyter/test_ecutwfc.ipynb
doc/source/tutorials/jupyter/test_eos_vc.ipynb
doc/source/tutorials/jupyter/test_kpoints.ipynb
examples/clean.sh
examples/ase/Al_ONCV_PBE-1.2.upf
examples/ase/qe_in.in
examples/ase/test_ase_nvt.py
examples/ase/test_ase_scf.py
examples/develop/6.5/Al_ONCV_PBE-1.2.upf
examples/develop/6.5/qe_in.in
examples/develop/6.5/scf.py
examples/develop/6.5/test_pwscf.py
examples/develop/6.5/test_pwscf_scf.py
examples/develop/6.5/tmp2energy.py
examples/develop/6.5/tmp2energy_pw.py
examples/jupyter/DATA/Al.pbe-nl-kjpaw_psl.1.0.0.UPF
examples/jupyter/DATA/Al_ONCV_PBE-1.2.upf
examples/jupyter/DATA/C.pbe-rrkjus.UPF
examples/jupyter/DATA/H_ONCV_PBE-1.2.upf
examples/jupyter/DATA/O_ONCV_PBE-1.2.upf
examples/jupyter/band/C.pbe-rrkjus.UPF
examples/jupyter/band/dos_band_graphene.ipynb
examples/jupyter/colab/qepy_colab.ipynb
examples/jupyter/eos/Al.pbe-nl-kjpaw_psl.1.0.0.UPF
examples/jupyter/eos/test_eos_slow.ipynb
examples/jupyter/eos/test_eos_vc.ipynb
examples/jupyter/ext/Al_ONCV_PBE-1.2.upf
examples/jupyter/ext/dftpy_xc.ipynb
examples/jupyter/ext/dirac_exchange.ipynb
examples/jupyter/nvt/H_ONCV_PBE-1.2.upf
examples/jupyter/nvt/O_ONCV_PBE-1.2.upf
examples/jupyter/nvt/ase_nvt.ipynb
examples/jupyter/nvt/qe_in.in
examples/jupyter/scf/Al.pbe-nl-kjpaw_psl.1.0.0.UPF
examples/jupyter/scf/Al_ONCV_PBE-1.2.upf
examples/jupyter/scf/qe_in.in
examples/jupyter/scf/qepy_dftpy.ipynb
examples/jupyter/scf/qepy_iterative.ipynb
examples/jupyter/scf/qepy_qeinput.ipynb
examples/jupyter/scf/qepy_scf.ipynb
examples/jupyter/scf/qepy_scf_iterative.ipynb
examples/jupyter/testing/Al.pbe-nl-kjpaw_psl.1.0.0.UPF
examples/jupyter/testing/test_degauss.ipynb
examples/jupyter/testing/test_ecutwfc.ipynb
examples/jupyter/testing/test_kpoints.ipynb
examples/opt/ase/si_pbe_v1.uspp.F.UPF
examples/opt/ase/test_ase_opt.py
examples/opt/ase/vcrelax.in
examples/opt/ase/out/ase.out
examples/opt/ase/out/qepy.out
examples/opt/qe/qe_relax.py
examples/opt/qe/si_pbe_v1.uspp.F.UPF
examples/opt/qe/vcrelax.in
examples/opt/qe/out/qepy.out
examples/opt/qe/out/ref.out
examples/original/6.5/Al_ONCV_PBE-1.2.upf
examples/original/6.5/qe_in.in
examples/original/6.5/run_pwscf.py
examples/original/6.8/Al_ONCV_PBE-1.2.upf
examples/original/6.8/qe_in.in
examples/original/6.8/run_pwscf.py
examples/scf/Al_ONCV_PBE-1.2.upf
examples/scf/qe_in.in
examples/scf/test_pwscf.py
examples/scf/test_pwscf_iterative.py
examples/scf/test_readfile.py
examples/scf/test_readfile_pw.py
examples/tddft/Al_ONCV_PBE-1.2.upf
examples/tddft/qe_in.in
examples/tddft/test_ce_tddft.py
examples/tddft/test_ce_tddft_restart.py
examples/test/test.sh
examples/test/test_ase_md.py
examples/test/test_ce_tddft.py
examples/test/test_pwscf.py
examples/test/test_pwscf_iterative.py
examples/test/test_readfile.py
examples/test/DATA/Al_ONCV_PBE-1.2.upf
examples/test/DATA/al_md_3.traj
examples/test/DATA/qe_fake.in
examples/test/DATA/qe_in.in
examples/test/qe-6.5/DATA
examples/test/qe-6.5/test.sh
examples/test/qe-6.5/test_ce_tddft.py
examples/test/qe-6.5/test_comm.py
examples/test/qe-6.5/test_pwscf.py
examples/test/qe-6.5/test_pwscf_scf.py
examples/test/qe-6.5/test_readfile.py
install/Makefile
install/Makefile.cetddft
install/kind_map.json
install/make.depend
install/make.depend.cetddft
install/make.qe.inc
install/makedeps.sh
qepy/__init__.py
qepy/calculator.py
qepy/core.py
qepy/driver.py
qepy/io.py
qepy.egg-info/PKG-INFO
qepy.egg-info/SOURCES.txt
qepy.egg-info/dependency_links.txt
qepy.egg-info/not-zip-safe
qepy.egg-info/requires.txt
qepy.egg-info/top_level.txt
src/api/qepy_common.f90
src/api/qepy_mod.f90
src/api/qepy_scatter_mod.f90
src/ldau/qepy_econf.ini
src/ldau/qepy_ldau_patch.py
src/oldxml/oldxml_io_rho_xml.f90
src/oldxml/oldxml_potinit.f90
src/oldxml/oldxml_pw_restart.f90
src/oldxml/oldxml_qexml.f90
src/oldxml/oldxml_read_file.f90
src/oldxml/oldxml_wfcinit.f90
src/oldxml/oldxml_xml_io_base.f90
src/qe-6.5/funct.f90
src/qe-6.5/qepy_api.f90
src/qe-6.5/qepy_electrons.f90
src/qe-6.5/qepy_electrons_nscf.f90
src/qe-6.5/qepy_forces.f90
src/qe-6.5/qepy_hinit1.f90
src/qe-6.5/qepy_init_run.f90
src/qe-6.5/qepy_potinit.f90
src/qe-6.5/qepy_pw2casino_write.f90
src/qe-6.5/qepy_pw_restart_new.f90
src/qe-6.5/qepy_pwscf.f90
src/qe-6.5/qepy_read_file_new.f90
src/qe-6.5/qepy_run_pwscf.f90
src/qe-6.5/qepy_setlocal.f90
src/qe-6.5/qepy_stop_run.f90
src/qe-6.5/qepy_stress.f90
src/qe-6.5/qepy_sum_band.f90
src/qe-6.5/qepy_v_of_rho.f90
src/qe-6.5/qepy_wfcinit.f90
src/tddft/qepy_molecule_optical_absorption.f90
src/tddft/qepy_tddft_common.f90
src/tddft/qepy_tddft_main.f90
src/tddft/qepy_tddft_mod.f90
src/tddft/qepy_tddft_routines.f90
src/tddft/qepy_tddft_setup.f90
src/tddft/qepy_update_ham.f90