.coveragerc
.coveralls.yml
.gitignore
.travis.yml
CHANGES.txt
LICENSE
LICENSE.txt
MANIFEST.in
README.md
requirements.txt
setup.cfg
setup.py
bin/CreateDatabaseFromCIFs.py
bin/EvaluatorABINITpy
bin/EvaluatorDirect.py
bin/EvaluatorNonCollinear.py
bin/Fireball2PyChemiaDB.py
bin/OQMD2PyChemia.py
bin/Report_Metaheuristics.py
bin/__init__.py
bin/abi_abinit2xyz.py
bin/abi_get_all_PSPs.py
bin/abi_plot_bonds.py
bin/abi_plot_hist.py
bin/abi_xyz2abinit.py
bin/ascii2povray.py
bin/convex_collector.py
bin/convex_plot.py
bin/create_surface.py
bin/hardness.py
bin/mhm_collector.py
bin/oct_setvar.py
bin/octopus_get_vars.py
bin/pcm_abinit_launcher.py
bin/pcm_mechanical_properties.py
bin/pcm_vasp_relaxator.py
bin/pcm_vasp_static.py
bin/pcm_vasp_strength.py
bin/plot_dos.py
bin/pychemia_client.py
bin/pychemia_launcher.py
bin/pychemia_server.py
bin/relax_to_json.py
bin/sprkkr_inputs.py
docs/1.Introduction.rst
docs/2.Installation.rst
docs/3.First_steps.rst
docs/4.Tutorials.rst
docs/5.PyChemiaAPI.rst
docs/6.Contributors.rst
docs/Makefile
docs/__init__.py
docs/conf.py
docs/index.rst
docs/make.bat
docs/pychemia.analysis.rst
docs/pychemia.code.abinit.rst
docs/pychemia.code.abinit.task.rst
docs/pychemia.code.abinit.tests.rst
docs/pychemia.code.dftb.rst
docs/pychemia.code.dftb.task.rst
docs/pychemia.code.fireball.rst
docs/pychemia.code.fireball.task.rst
docs/pychemia.code.lennardjones.rst
docs/pychemia.code.octopus.rst
docs/pychemia.code.rst
docs/pychemia.code.vasp.rst
docs/pychemia.code.vasp.task.rst
docs/pychemia.code.vasp.tests.rst
docs/pychemia.core.rst
docs/pychemia.core.tests.rst
docs/pychemia.crystal.rst
docs/pychemia.crystal.tests.rst
docs/pychemia.db.rst
docs/pychemia.db.tests.rst
docs/pychemia.evaluator.rst
docs/pychemia.external.ase.rst
docs/pychemia.external.findsym.rst
docs/pychemia.external.pymatgen.rst
docs/pychemia.external.rst
docs/pychemia.external.symmol.rst
docs/pychemia.io.rst
docs/pychemia.md.rst
docs/pychemia.population.rst
docs/pychemia.population.tests.rst
docs/pychemia.rst
docs/pychemia.runner.rst
docs/pychemia.searcher.rst
docs/pychemia.searcher.tests.rst
docs/pychemia.test.rst
docs/pychemia.utils.rst
docs/pychemia.utils.tests.rst
docs/pychemia.web.rst
docs/tutorial.cookbook.rst
docs/tutorial.euler_angles.rst
docs/tutorial.ljclusters.rst
docs/tutorial.magnetic_moments.rst
docs/tutorial.orbitaldftu.rst
docs/tutorial.structural_search.rst
docs/images/PyChemia.ico
docs/images/PyChemia.ico.png
docs/images/PyChemia.pdf
docs/images/PyChemia.png
docs/images/PyChemia.svg
docs/images/PyChemiaIcon.png
docs/images/PyChemiaIcon.svg
docs/images/PyChemiaSmall.svg
docs/images/PyChemia_Small.png
docs/images/PyChemia_code.pdf
docs/images/PyChemia_code.png
docs/images/PyChemia_code.sla
docs/images/PyChemia_workflow.pdf
docs/images/PyChemia_workflow.png
docs/images/PyChemia_workflow.sla
pychemia/__init__.py
pychemia.egg-info/PKG-INFO
pychemia.egg-info/SOURCES.txt
pychemia.egg-info/dependency_links.txt
pychemia.egg-info/requires.txt
pychemia.egg-info/top_level.txt
pychemia/analysis/__init__.py
pychemia/analysis/analysis.py
pychemia/analysis/changer.py
pychemia/analysis/cluster.py
pychemia/analysis/matching.py
pychemia/analysis/splitting.py
pychemia/analysis/surface.py
pychemia/analysis/tests/__init__.py
pychemia/analysis/tests/test_analysis.py
pychemia/code/__init__.py
pychemia/code/codes.py
pychemia/code/relaxator.py
pychemia/code/tasks.py
pychemia/code/abinit/ABINIT_variables.json
pychemia/code/abinit/__init__.py
pychemia/code/abinit/abifiles.py
pychemia/code/abinit/abinit.py
pychemia/code/abinit/htmlparser.py
pychemia/code/abinit/input.py
pychemia/code/abinit/output.py
pychemia/code/abinit/parser.py
pychemia/code/abinit/utils.py
pychemia/code/abinit/task/__init__.py
pychemia/code/abinit/task/relax.py
pychemia/code/abinit/task/static.py
pychemia/code/abinit/tests/__init__.py
pychemia/code/abinit/tests/test_abinit.py
pychemia/code/dftb/__init__.py
pychemia/code/dftb/dftb.py
pychemia/code/dftb/task/__init__.py
pychemia/code/dftb/task/kpconv.py
pychemia/code/dftb/task/relax.py
pychemia/code/dftb/task/static.py
pychemia/code/fireball/__init__.py
pychemia/code/fireball/fireball.py
pychemia/code/fireball/task/__init__.py
pychemia/code/lennardjones/__init__.py
pychemia/code/lennardjones/lj.py
pychemia/code/new_fireball/__init__.py
pychemia/code/new_fireball/fireball.py
pychemia/code/octopus/__init__.py
pychemia/code/octopus/analysis.py
pychemia/code/octopus/input.py
pychemia/code/octopus/merge.py
pychemia/code/octopus/octopus_variables.conf
pychemia/code/phonopy/__init__.py
pychemia/code/sprkkr/__init__.py
pychemia/code/vasp/__init__.py
pychemia/code/vasp/doscar.py
pychemia/code/vasp/incar.py
pychemia/code/vasp/kpoints.py
pychemia/code/vasp/outcar.py
pychemia/code/vasp/poscar.py
pychemia/code/vasp/queue.py
pychemia/code/vasp/vasp.py
pychemia/code/vasp/task/__init__.py
pychemia/code/vasp/task/convergence.py
pychemia/code/vasp/task/elastic.py
pychemia/code/vasp/task/polarization.py
pychemia/code/vasp/task/relax.py
pychemia/code/vasp/task/relax2.py
pychemia/code/vasp/task/static.py
pychemia/code/vasp/task/stregth.py
pychemia/code/vasp/tests/__init__.py
pychemia/code/vasp/tests/test_vasp.py
pychemia/core/__init__.py
pychemia/core/composition.py
pychemia/core/delaunay.py
pychemia/core/from_file.py
pychemia/core/structure.py
pychemia/core/tests/__init__.py
pychemia/core/tests/test_core.py
pychemia/core/tests/test_doctest.py
pychemia/crystal/__init__.py
pychemia/crystal/kpoints.py
pychemia/crystal/lattice.py
pychemia/crystal/samples.py
pychemia/crystal/symmetry.py
pychemia/crystal/tests/__init__.py
pychemia/crystal/tests/test_doctest.py
pychemia/crystal/tests/test_kpoints.py
pychemia/crystal/tests/test_symmetry.py
pychemia/db/__init__.py
pychemia/db/db.py
pychemia/db/queue.py
pychemia/db/repo.py
pychemia/db/tests/__init__.py
pychemia/db/tests/test_queue.py
pychemia/dm/__init__.py
pychemia/dm/network.py
pychemia/evaluator/Fireball2PyChemiaDB.py
pychemia/evaluator/__init__.py
pychemia/evaluator/_ase.py
pychemia/evaluator/cluster.py
pychemia/evaluator/cluster_fireball.py
pychemia/evaluator/direct_evaluator.py
pychemia/evaluator/function.py
pychemia/evaluator/functional.py
pychemia/evaluator/simple_multiprocessing.py
pychemia/evaluator/vasp_evaluator.py
pychemia/external/__init__.py
pychemia/external/ase/__init__.py
pychemia/external/ase/_ase.py
pychemia/external/findsym/__init__.py
pychemia/external/pymatgen/__init__.py
pychemia/external/pymatgen/_pymatgen.py
pychemia/external/symmol/__init__.py
pychemia/external/symmol/symmol.py
pychemia/io/__init__.py
pychemia/io/ascii.py
pychemia/io/cif.py
pychemia/io/xyz.py
pychemia/io/tests/__init__.py
pychemia/io/tests/test_io.py
pychemia/md/__init__.py
pychemia/md/verlet.py
pychemia/population/__init__.py
pychemia/population/_distances.py
pychemia/population/_population.py
pychemia/population/ljcluster.py
pychemia/population/noncollinearmagmoms.py
pychemia/population/orbitaldftu.py
pychemia/population/realfunction.py
pychemia/population/relaxstructures.py
pychemia/population/tests/__init__.py
pychemia/population/tests/test_orbitals.py
pychemia/population/tests/test_popu_noncoll.py
pychemia/population/tests/test_population.py
pychemia/runner/__init__.py
pychemia/runner/pbs.py
pychemia/runner/runner.py
pychemia/searcher/__init__.py
pychemia/searcher/annealing.py
pychemia/searcher/ant.py
pychemia/searcher/bee.py
pychemia/searcher/firefly.py
pychemia/searcher/genetic.py
pychemia/searcher/grey.py
pychemia/searcher/harmony.py
pychemia/searcher/mhm.py
pychemia/searcher/searcher.py
pychemia/searcher/swarm.py
pychemia/searcher/swarm2.py
pychemia/searcher/tests/__init__.py
pychemia/searcher/tests/test_searcher_clusters.py
pychemia/searcher/tests/test_searcher_functions.py
pychemia/searcher/tests/test_searcher_noncollinear.py
pychemia/test/__init__.py
pychemia/test/doctest_2to3.py
pychemia/test/local_mongo.py
pychemia/test/test_00.py
pychemia/test/test_bin.py
pychemia/test/test_fireball.py
pychemia/test/test_zexample1.py
pychemia/test/test_zexample2.py
pychemia/test/data/abinit_01/abinit-o_DS11_DDB
pychemia/test/data/abinit_01/abinit-o_DS11_HIST
pychemia/test/data/abinit_01/abinit-o_DS12_DDB
pychemia/test/data/abinit_01/abinit-o_DS21_DDB
pychemia/test/data/abinit_01/abinit-o_DS21_HIST
pychemia/test/data/abinit_01/abinit-o_DS22_DDB
pychemia/test/data/abinit_01/abinit-o_DS31_DDB
pychemia/test/data/abinit_01/abinit-o_DS31_HIST
pychemia/test/data/abinit_01/abinit-o_DS32_DDB
pychemia/test/data/abinit_01/abinit-o_DS41_DDB
pychemia/test/data/abinit_01/abinit-o_DS41_HIST
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pychemia/test/data/abinit_01/abinit-o_DS61_DDB
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pychemia/test/data/abinit_01/abinit_DS11.xyz.in
pychemia/test/data/abinit_01/abinit_DS12.xyz
pychemia/test/data/abinit_01/abinit_DS21.xyz
pychemia/test/data/abinit_01/abinit_DS22.xyz
pychemia/test/data/abinit_01/abinit_DS31.xyz
pychemia/test/data/abinit_01/abinit_DS32.xyz
pychemia/test/data/abinit_01/abinit_DS41.xyz
pychemia/test/data/abinit_01/abinit_DS42.xyz
pychemia/test/data/abinit_01/abinit_DS51.xyz
pychemia/test/data/abinit_01/abinit_DS52.xyz
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pychemia/test/data/abinit_03/rnpg.in
pychemia/test/data/abinit_04/abinit-o_OUT.nc
pychemia/test/data/abinit_04/results.json
pychemia/test/data/abinit_04/t44.in
pychemia/test/data/vasp_01/INCAR
pychemia/test/data/vasp_01/KPOINTS
pychemia/test/data/vasp_01/POSCAR
pychemia/test/data/vasp_02/INCAR
pychemia/test/data/vasp_02/KPOINTS
pychemia/test/data/vasp_02/POSCAR
pychemia/test/data/vasp_04/OUTCAR
pychemia/test/data/vasp_05/INCAR_chk
pychemia/test/data/vasp_05/INCAR_test
pychemia/test/data/xyz/anthracene.xyz
pychemia/test/data/xyz/chlorophyll.xyz
pychemia/utils/__init__.py
pychemia/utils/computing.py
pychemia/utils/constants.py
pychemia/utils/mathematics.py
pychemia/utils/metaheuristics.py
pychemia/utils/periodic.py
pychemia/utils/serializer.py
pychemia/utils/tests/__init__.py
pychemia/utils/tests/test_doctest_utils.py
pychemia/utils/tests/test_metaheuristic_functions.py
pychemia/utils/tests/test_periodic.py
pychemia/utils/tests/test_serializer.py
pychemia/visual/__init__.py
pychemia/visual/dos.py
pychemia/visual/lattice_plot.py
pychemia/visual/octopus_plot.py
pychemia/visual/octopus_visual.py
pychemia/visual/povray.py
pychemia/visual/procar.py
pychemia/visual/pyprocar.py
pychemia/visual/searcher.py
pychemia/visual/structure_plot.py
pychemia/visual/tests/__init__.py
pychemia/visual/tests/notest_visual.py
pychemia/web/__init__.py