MANIFEST.in
README.md
setup.cfg
setup.py
qctoolkit/__init__.py
qctoolkit/back.README.md
qctoolkit/molecule.py
qctoolkit/setting.py
qctoolkit.egg-info/PKG-INFO
qctoolkit.egg-info/SOURCES.txt
qctoolkit.egg-info/dependency_links.txt
qctoolkit.egg-info/requires.txt
qctoolkit.egg-info/top_level.txt
qctoolkit/DB/__init__.py
qctoolkit/DB/logger.py
qctoolkit/MD/__init__.py
qctoolkit/MD/aimd_io.py
qctoolkit/MD/general_io.py
qctoolkit/MD/mdInterface.py
qctoolkit/MD/c_extension/dlist1.c
qctoolkit/MD/c_extension/dlist2.c
qctoolkit/MD/c_extension/vacf.c
qctoolkit/MD/mdcode/__init__.py
qctoolkit/MD/mdcode/cpmd.py
qctoolkit/MD/trajectory/__init__.py
qctoolkit/MD/trajectory/trajectory.py
qctoolkit/MD/trajectory/xyz.py
qctoolkit/ML/README.md
qctoolkit/ML/__init__.py
qctoolkit/ML/dataset.py
qctoolkit/ML/descriptors.py
qctoolkit/ML/kernels.py
qctoolkit/ML/neuralnetworks.py
qctoolkit/ML/tools.py
qctoolkit/ML/c_extension/coulombmatrixmodule.c
qctoolkit/ML/c_extension/kernelmatrixmodule.c
qctoolkit/ML/c_extension/kernels.c
qctoolkit/ML/c_extension/kernels.h
qctoolkit/ML/c_extension/kernels_capi.h
qctoolkit/ML/c_extension/kernelvectorsmodule.c
qctoolkit/ML/c_extension/utilities.c
qctoolkit/ML/c_extension/utilities.h
qctoolkit/ML/wavelet/__init__.py
qctoolkit/ML/wavelet/scattering_transform.py
qctoolkit/QM/__init__.py
qctoolkit/QM/gaussianbasis_io.py
qctoolkit/QM/general_io.py
qctoolkit/QM/planewave_io.py
qctoolkit/QM/qmInterface.py
qctoolkit/QM/qmjob.py
qctoolkit/QM/qmresult.py
qctoolkit/QM/universal.py
qctoolkit/QM/wavelet_io.py
qctoolkit/QM/c_extension/eeint.c
qctoolkit/QM/c_extension/eekernel.c
qctoolkit/QM/c_extension/gaussian.c
qctoolkit/QM/c_extension/gaussian.h
qctoolkit/QM/c_extension/keint.c
qctoolkit/QM/c_extension/knint.c
qctoolkit/QM/c_extension/neint.c
qctoolkit/QM/c_extension/nnint.c
qctoolkit/QM/c_extension/veint.c
qctoolkit/QM/c_extension/vnint.c
qctoolkit/QM/ofdft/__init__.py
qctoolkit/QM/ofdft/cube.py
qctoolkit/QM/ofdft/evaluation.py
qctoolkit/QM/ofdft/grid_points.py
qctoolkit/QM/ofdft/libxc_dict.py
qctoolkit/QM/ofdft/libxc_interface.py
qctoolkit/QM/ofdft/main.py
qctoolkit/QM/ofdft/c_extension/libxc_exc.c
qctoolkit/QM/ofdft/c_extension/libxc_vxc.c
qctoolkit/QM/pseudo/__init__.py
qctoolkit/QM/pseudo/bigdft.py
qctoolkit/QM/pseudo/cpmd.py
qctoolkit/QM/pseudo/espresso.py
qctoolkit/QM/pseudo/pseudo.py
qctoolkit/QM/qmcode/__init__.py
qctoolkit/QM/qmcode/abinit.py
qctoolkit/QM/qmcode/bigdft.py
qctoolkit/QM/qmcode/cpmd.py
qctoolkit/QM/qmcode/espresso.py
qctoolkit/QM/qmcode/gaussian.py
qctoolkit/QM/qmcode/hortonInterface.py
qctoolkit/QM/qmcode/nwchem.py
qctoolkit/QM/qmcode/universal.py
qctoolkit/QM/qmcode/vasp.py
qctoolkit/alchemy/__init__.py
qctoolkit/alchemy/aljob.py
qctoolkit/alchemy/alpath.py
qctoolkit/alchemy/universal.py
qctoolkit/alchemy/back/aljob.py
qctoolkit/alchemy/back/alpath.py
qctoolkit/analysis/__init__.py
qctoolkit/analysis/cube.py
qctoolkit/analysis/pca.py
qctoolkit/analysis/qmlist.py
qctoolkit/analysis/c_extension/esp_cube.c
qctoolkit/analysis/c_extension/esp_point.c
qctoolkit/analysis/c_extension/readcubemodule.c
qctoolkit/analysis/c_extension/writecubemodule.c
qctoolkit/ccs/__init__.py
qctoolkit/ccs/ccs.py
qctoolkit/ccs/optimize.py
qctoolkit/data/__init__.py
qctoolkit/data/PP/__init__.py
qctoolkit/data/PP/bigdft/__init__.py
qctoolkit/data/PP/cpmd/Al_q3_pbe.psp
qctoolkit/data/PP/cpmd/As_q5_pbe.psp
qctoolkit/data/PP/cpmd/C_q4_pbe.psp
qctoolkit/data/PP/cpmd/Ga_q3_pbe.psp
qctoolkit/data/PP/cpmd/H_q1_pbe.psp
qctoolkit/data/PP/cpmd/O_q6_pbe.psp
qctoolkit/data/PP/cpmd/S_q6_pbe.psp
qctoolkit/data/PP/cpmd/__init__.py
qctoolkit/data/PP/espresso/__init__.py
qctoolkit/data/elements/__init__.py
qctoolkit/data/elements/bond_table.py
qctoolkit/data/elements/element_list.py
qctoolkit/data/elements/elements.py
qctoolkit/data/elements/elements.yml
qctoolkit/data/elements/getElement.py
qctoolkit/data/unittest/__init__.py
qctoolkit/data/unittest/setup_test.py
qctoolkit/data/unittest/test_Molecule.py
qctoolkit/data/unittest/test_QM.py
qctoolkit/data/unittest/test_alchemy.py
qctoolkit/data/unittest/test_ccs.py
qctoolkit/data/unittest/test_optimizer.py
qctoolkit/data/unittest/test_data/molecules/A.xyz
qctoolkit/data/unittest/test_data/molecules/AB.xyz
qctoolkit/data/unittest/test_data/molecules/B.xyz
qctoolkit/data/unittest/test_data/molecules/alas.xyz
qctoolkit/data/unittest/test_data/molecules/alas_2.xyz
qctoolkit/data/unittest/test_data/molecules/algaas.xyz
qctoolkit/data/unittest/test_data/molecules/anDIR-01_00A.xyz
qctoolkit/data/unittest/test_data/molecules/anDIR-01_00B.xyz
qctoolkit/data/unittest/test_data/molecules/bar_020_angst.xyz
qctoolkit/data/unittest/test_data/molecules/bz.xyz
qctoolkit/data/unittest/test_data/molecules/cis_020_angst.xyz
qctoolkit/data/unittest/test_data/molecules/gaas.xyz
qctoolkit/data/unittest/test_data/molecules/gaas_2.xyz
qctoolkit/data/unittest/test_data/molecules/h2.xyz
qctoolkit/data/unittest/test_data/molecules/h2o-oh.xyz
qctoolkit/data/unittest/test_data/molecules/h2o.xyz
qctoolkit/data/unittest/test_data/molecules/h2o_2.xyz
qctoolkit/data/unittest/test_data/molecules/periodic_algaas.xyz
qctoolkit/data/unittest/test_data/molecules/si.xyz
qctoolkit/data/unittest/test_data/molecules/si_2.xyz
qctoolkit/data/unittest/test_data/qmout/alchemy/espresso.out
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