INSTALL.txt
LICENSE.txt
MANIFEST.in
README.txt
contributors.txt
setup.cfg
setup.py
bin/check_dftblog
bin/dftbutils
bin/skpar
docs/Makefile
docs/make.bat
docs/source/about.rst
docs/source/commands.rst
docs/source/conf.py
docs/source/contributors.rst
docs/source/develop.rst
docs/source/index.rst
docs/source/install.rst
docs/source/license.rst
docs/source/modules.rst
docs/source/reference.config.rst
docs/source/reference.executables.rst
docs/source/reference.objectives.rst
docs/source/reference.optimisation.rst
docs/source/reference.rst
docs/source/reference.tasks.rst
docs/source/skpar.core.rst
docs/source/skpar.dftbutils.rst
docs/source/_static/bs_2_0-0.png
docs/source/_static/fakebands.png
docs/source/_static/fakebandsplot_0-0.png
docs/source/_static/optimisation.flowchart.png
docs/source/_static/polyfit1_0-0.png
docs/source/_static/skpar.diagram--development.png
docs/source/_static/skpar.diagram.png
docs/source/_static/test_optimise_poly3.png
docs/source/tutorials/tutorials.rst
examples/C.dia/skpar_in.yaml
examples/C.dia/workdir.tree
examples/C.dia/template/C.dia/hydrostatic-0.00/primcell.gen
examples/C.dia/template/C.dia/hydrostatic-0.00/bs/dftb_in.hsd
examples/C.dia/template/C.dia/hydrostatic-0.00/scc/dftb_in.hsd
examples/C.dia/template/skf/skdefs.freeatoms.py
examples/C.dia/template/skf/skdefs.template.py
examples/C.dia/template/skf/skgen-freeatoms.sh
examples/C.dia/template/skf/skgen-opt.sh
examples/Si-1/skpar_in.yaml
examples/Si-1/Si-diam/primcell.gen
examples/Si-1/Si-diam/bs/dftb_in.hsd
examples/Si-1/Si-diam/scc/dftb_in.hsd
examples/Si-1/ref/Ek-Si--SOC.dat
examples/Si-1/ref/Ek-Si.dat
examples/Si-1/ref/meff-Si--SOC.dat
examples/Si-1/ref/meff-Si.dat
examples/Si-1/ref/volen-Si.dat
examples/Si-1/skf/skdefs.freeatoms.py
examples/Si-1/skf/skdefs.template.py
examples/Si-1/skf/skgen-freeatoms.sh
examples/Si-1/skf/skgen-opt.sh
examples/Si-2/skpar_in.yaml
examples/Si-2/skpar_in_withmeff.yaml
examples/Si-2/skpar_in_withplots.yaml
examples/Si-2/ref/Ek-Si--SOC.dat
examples/Si-2/ref/Ek-Si.dat
examples/Si-2/ref/meff-Si--SOC.dat
examples/Si-2/ref/meff-Si.dat
examples/Si-2/ref/volen-Si.dat
examples/Si-2/template/Si-diam/100/primcell.gen
examples/Si-2/template/Si-diam/100/bs/dftb_in.hsd
examples/Si-2/template/Si-diam/100/scc/dftb_in.hsd
examples/Si-2/template/skf/skdefs.freeatoms.py
examples/Si-2/template/skf/skdefs.template.py
examples/Si-2/template/skf/skgen-freeatoms.sh
examples/Si-2/template/skf/skgen-opt.sh
skpar/__init__.py
skpar.egg-info/PKG-INFO
skpar.egg-info/SOURCES.txt
skpar.egg-info/dependency_links.txt
skpar.egg-info/requires.txt
skpar.egg-info/top_level.txt
skpar/core/__init__.py
skpar/core/evaluate.py
skpar/core/input.py
skpar/core/objectives.py
skpar/core/optimise.py
skpar/core/parameters.py
skpar/core/pso.py
skpar/core/query.py
skpar/core/skpar.py
skpar/core/taskdict.py
skpar/core/tasks.py
skpar/core/utils.py
skpar/dftbutils/__init__.py
skpar/dftbutils/lattice.py
skpar/dftbutils/plot.py
skpar/dftbutils/queryDFTB.py
skpar/dftbutils/querykLines.py
skpar/dftbutils/runBS.py
skpar/dftbutils/utils.py
test/__init__.py
test/skpar_in.yaml
test/skpar_in_Si.yaml
test/test_dftbutils.py
test/test_evalulate.py
test/test_executables.py
test/test_input.py
test/test_lattice.py
test/test_objectives.py
test/test_optimise.py
test/test_optimise.yaml
test/test_parameters.py
test/test_plot.py
test/test_plot.yaml
test/test_pso.py
test/test_query.py
test/test_querykLines.py
test/test_tasks.py
test/reference_data/Ek-Si.dat
test/reference_data/fakebands-2.dat
test/reference_data/fakebands-2.pdf
test/reference_data/fakebands-2.png
test/reference_data/fakebands.dat
test/reference_data/fakebands.pdf
test/reference_data/fakebands.png
test/reference_data/meff-Si.dat
test/reference_data/refdata_example.dat
test/reference_data/volen-Si.dat
test/test_dftbutils/Si/UnitCell.gen
test/test_dftbutils/Si/bs/bands_tot.dat
test/test_dftbutils/Si/bs/detailed.out
test/test_dftbutils/Si/bs/dftb_in.hsd
test/test_dftbutils/Si/bs/dftb_pin.hsd
test/test_dftbutils/Si/plots-bs/bs_0_0.pdf
test/test_dftbutils/Si/scc/detailed.out
test/test_dftbutils/Si/scc/dftb_in.hsd
test/test_dftbutils/Si/scc/dftb_pin.hsd
test/test_dftbutils/bs/bands_tot.dat
test/test_dftbutils/bs/detailed.out
test/test_dftbutils/bs/dftb_pin.hsd
test/test_dftbutils/scc/detailed.out
test/test_dftbutils/scc_soc/detailed.out
test/test_dftbutils/skf/skdefs.template.py
test/test_optimise/model_poly3.py
test/test_optimise/template.parameters.dat
test/test_tasks/fail.py
test/test_tasks/pass.py