| Path |
Digest |
Size |
| ase_koopmans/__init__.py |
sha256=8wb1EBjxS_nnmV36CozLjduFyFjBD3y4lUu6FiM1MdY
|
763 |
| ase_koopmans/__main__.py |
sha256=9KNMXl11IM4rUMRb2-G_xP89JKdyiT1Z3gUdkg0LwvI
|
46 |
| ase_koopmans/atom.py |
sha256=ePCTz6c6K-53zrbGm6saAp5Gb0kaoIMxlWRXG_5KhrY
|
6680 |
| ase_koopmans/atoms.py |
sha256=Qex990vOKYBarSoYf_D_l_6aO_rqyX6Q2hF_wh7Q5vg
|
74870 |
| ase_koopmans/autoneb.py |
sha256=E029V4SwdTFVryFMvoMPtB9WInyB7RgNWW7rEd-pJPE
|
23847 |
| ase_koopmans/cell.py |
sha256=ZQYZBr75kAcIdVAkQXB5DpDDx3gHmJmzc_Z1Jy_FITs
|
12516 |
| ase_koopmans/constraints.py |
sha256=-u-CXsn6b_clI1gaalekp9oW_tfQP7T4xNMZTk7MPIU
|
100730 |
| ase_koopmans/dimer.py |
sha256=IPUzZ_7i4F362xBLnJ_IEVBh2myA4f-_Zk_1HYfTkgU
|
45485 |
| ase_koopmans/eos.py |
sha256=I1tzCbPtz50U2YlS7JVvSLEatQrhWkPrMK8-OPnnV-M
|
13779 |
| ase_koopmans/formula.py |
sha256=u0yNKJrygZHtIMOoMndmbv02nnWn6RGQCBY_a1EmiQA
|
14225 |
| ase_koopmans/neb.py |
sha256=2sWuiK2GrgXvIa9lAr4QJPMEuMVJwlTJhJwrDUThn0Q
|
29156 |
| ase_koopmans/neighborlist.py |
sha256=uZbPQzyQ_NDc0IQlUyMGYJn5LOpiYeUGByOD5haOBVg
|
43772 |
| ase_koopmans/nomad.py |
sha256=HR31G8uBG0FxSDnbVqwqoc21nAkaBuWOhLSrGu1ZJnk
|
4415 |
| ase_koopmans/outputs.py |
sha256=gtif02Ryw0gxztHDfzrP-3Ep5eqnCnmrxY7Whbl-EYA
|
5283 |
| ase_koopmans/parallel.py |
sha256=jfuSvqvQdyyNF8h_TvWz6N6a7LILN_D-uvvsAes9O4o
|
9935 |
| ase_koopmans/phasediagram.py |
sha256=CwkdsiOet8xN7glav0eZJ7fvID_IOJONPKYN3FCrHxI
|
27129 |
| ase_koopmans/phonons.py |
sha256=mKAmBWEZcQJQWUC6brbBcgUUnHuLqzP0UrwWpBV1_T4
|
27534 |
| ase_koopmans/quaternions.py |
sha256=h9Duef43ZWA7u8XmHPyVAxzcElKaGE3-QdrL3etbgXg
|
7965 |
| ase_koopmans/structure.py |
sha256=Z9NS9JQOhoHA2g-LzhFZpGiNTr3p-pWExiI9y64qTbU
|
191 |
| ase_koopmans/symbols.py |
sha256=0QJxmU6elPJ33Dhw0JRwwRHkBGSVVObWcPg2XGrmshw
|
4491 |
| ase_koopmans/thermochemistry.py |
sha256=wjpOfS_WUI_viLwIMYp6iyfXVLwydEPMy6PitvL40GA
|
28622 |
| ase_koopmans/units.py |
sha256=KkO2TCOQztm2q-DM_86nQ36uAbDU1ObhSj3wOsfFblk
|
7975 |
| ase_koopmans/build/__init__.py |
sha256=T66hI44igiV3ugOvdKoPf79bHAwwz2GH6QyJGAD_df8
|
1654 |
| ase_koopmans/build/attach.py |
sha256=pri5uTRF3dwB0pB1nGhb-2nAvD4A9F6po2KGZ6jK-oI
|
3882 |
| ase_koopmans/build/bulk.py |
sha256=T1T9zrU13UDGSEm4Jhk0Zxgzd2zzKueA45PpggG96mA
|
12580 |
| ase_koopmans/build/general_surface.py |
sha256=rKVVB4JwZuTQQbTNNNgCmYhKsPLg8mMKGn0b_uCNRtg
|
3661 |
| ase_koopmans/build/molecule.py |
sha256=z-hsrjXpT2RPuOMTDiQZVwxKHcx-O--14R0nQg25Fqw
|
7384 |
| ase_koopmans/build/ribbon.py |
sha256=8yC4JqDB-koCV7j4hRLZ121Rumzm7l3cn3Xhy51NiuU
|
5822 |
| ase_koopmans/build/root.py |
sha256=RViKJLLgnMdm-fpI57-cQxu0yMscydCplFUmePZssa8
|
8524 |
| ase_koopmans/build/rotate.py |
sha256=7UryBRcKGsqX0FdUkWqvSpCK18kfDn58YEvSIAcvBw4
|
2456 |
| ase_koopmans/build/supercells.py |
sha256=fUrJ5mMMCF_gYyaswE5jJ_biLMxU_zBmDYMQhDvZEBo
|
7594 |
| ase_koopmans/build/surface.py |
sha256=-w9moznXYGEuL5abbS4tXfi4WoHrB1CUGJk2AMH9Vgs
|
18828 |
| ase_koopmans/build/surfaces_with_termination.py |
sha256=SJ6xc1cZTlzOoQQvQNlcROmbua2m6dUJRysV8N8p650
|
6408 |
| ase_koopmans/build/tools.py |
sha256=3Twh74q1pb7fu9gvEPZQjk1gzRMv86vC3EzJNWucFq8
|
23356 |
| ase_koopmans/build/tube.py |
sha256=5aDivodsHU9vcQn_auVu14LqqFu3Lun4f_w1EhVKgXw
|
3802 |
| ase_koopmans/build/voids.py |
sha256=EYrm5KE0tpw2FAO_I1tENv2MuEJsFKAkbs09GFonDXw
|
3336 |
| ase_koopmans/calculators/__init__.py |
sha256=Ls7AaRwW3wr8sc3eR7TccuvsbZF4z2Gk7H_HaqpVkAU
|
64 |
| ase_koopmans/calculators/abinit.py |
sha256=OxCGprxAEuz0Bp8MgOfiTdgWe0iCnHD2R6Xx6L33--g
|
4571 |
| ase_koopmans/calculators/acemolecule.py |
sha256=CqPSJ2W3F-QJ2IVItIt-VabAE3mBG8rX8amK2jzpeac
|
11379 |
| ase_koopmans/calculators/acn.py |
sha256=FIGRtJTnmbUTggSJMEEq4vUdIJDczYLJErAvhtBuXCA
|
7959 |
| ase_koopmans/calculators/aims.py |
sha256=mjCMKO3X_faSiCgKSWRqGJFvQCi2SQL0cust8KvmQjY
|
37014 |
| ase_koopmans/calculators/amber.py |
sha256=9uJU0nOrRV5tVc85eCnyTup7xgoqkWpyuvj3Ocda0yE
|
14531 |
| ase_koopmans/calculators/ase_qmmm_manyqm.py |
sha256=NGN2ZJPeXYoCfA2-9twtg8IATdX90LuCq0UDtqRx5cA
|
61475 |
| ase_koopmans/calculators/autodetect.py |
sha256=YJJnKslWFm-4pmRRWFzBFFVomIpYXn25HF70XRHHTFk
|
3245 |
| ase_koopmans/calculators/calculator.py |
sha256=BnDSaa9D4DZw0DmFOPoQ4zgG3-7fqe7nbsNHfG1PDUk
|
32500 |
| ase_koopmans/calculators/castep.py |
sha256=4jHWHCZOYkYLeLKRhdFhGBdrZ6lStQWbwneOku5cj7Q
|
128253 |
| ase_koopmans/calculators/checkpoint.py |
sha256=-52I6WD4-r45c7Y7XFNPaY340qJe3hbfSDMer521dp8
|
10643 |
| ase_koopmans/calculators/combine_mm.py |
sha256=hLB-yMAXriu0dZIC2jWGzX5KKkJY6HCwOzKN92VOMlo
|
10603 |
| ase_koopmans/calculators/counterions.py |
sha256=D64y-J6xdjeXorMopVuJK1fhY6NENpMawT17_bzYukM
|
2795 |
| ase_koopmans/calculators/cp2k.py |
sha256=PJ1vddpAfFOkNV25WLAsQ9JAFsB1xh1Pmk7ssxP_79w
|
23499 |
| ase_koopmans/calculators/crystal.py |
sha256=JFKnd8SIT1NTzV3iS6-8fFD-2TwAQzLg1a4HWhQboSw
|
16932 |
| ase_koopmans/calculators/demonnano.py |
sha256=6Wvc9pnxNwyZWQ6ndiFi_66IDneZ3a9Fl5VpDu7bQT0
|
11886 |
| ase_koopmans/calculators/dftb.py |
sha256=su0c2D2k2IfRnSoFqaMai9cP4GPAQ0r71pdn8Q2FX2Q
|
21700 |
| ase_koopmans/calculators/dftd3.py |
sha256=xnUjj1e7iWgASU2nfTjkJFVcMlnhU6N9NP7QsNVdxNA
|
19931 |
| ase_koopmans/calculators/dmol.py |
sha256=yhEfbfVVWmgLKnBx29TSxCykAQ4Bn7mbozkC60ECKa0
|
22410 |
| ase_koopmans/calculators/eam.py |
sha256=lZxyRC9wssi1uKKyT3imbgwmXyRAYwQdxr0W4bLRXj4
|
36902 |
| ase_koopmans/calculators/elk.py |
sha256=d3S68IaQOkB1N5SfiRgcOe6Y2cbhaJDAAGYf9H1iZUI
|
17317 |
| ase_koopmans/calculators/emt.py |
sha256=-EerulhpBEjuWfK8Yk-99DfQxEOg9eRRIAGAGoHFK-M
|
9449 |
| ase_koopmans/calculators/excitation_list.py |
sha256=9i5djxpU7L5AHa1WMrOwQv6tHEF7zo9aUSP-ThD0zrc
|
4609 |
| ase_koopmans/calculators/exciting.py |
sha256=RMNBNdxn_sHp5XwPaFfc_iT315EG3XuYdSAPsX0Z-c4
|
6061 |
| ase_koopmans/calculators/ff.py |
sha256=TkTHzuCvvKvnGSLjCdaFpjLBzk__ZdmM-m4vYGih4eA
|
6855 |
| ase_koopmans/calculators/fleur.py |
sha256=aYljmRLJAJ85V-X-50rTrbwJrpmzEkg_XFdMekqhcLM
|
20536 |
| ase_koopmans/calculators/gamess_us.py |
sha256=NRbzJrGB2c9JJbPBeLEIpv4_FvFDBEYQr5aIkKb5BHg
|
4052 |
| ase_koopmans/calculators/gaussian.py |
sha256=8p3ny9J6IiwWELWr8vVblUCo5ASxA3YhrpR5_NW1JQE
|
4202 |
| ase_koopmans/calculators/general.py |
sha256=A-ZF-KXcO-tJcuiYsIHGUW7PtaAGKWnFpZKqeBovgY0
|
1771 |
| ase_koopmans/calculators/gromacs.py |
sha256=JBu2naTumqllGCURJMvX7ptfi_7yjWQW1XerEjT_aws
|
16298 |
| ase_koopmans/calculators/gulp.py |
sha256=-3in_Tvx-JuZdVN7ihwDwGrj86YENil9doqzTctO7o0
|
14258 |
| ase_koopmans/calculators/h2morse.py |
sha256=vzJTVxkk4BuDmuOb4FgCkRWAXuJ1emaNl2qGBLAHX9U
|
6954 |
| ase_koopmans/calculators/harmonic.py |
sha256=amvnZ2uGGpjPptPeP-V1YSExM_13EHJQs11lJXMAfZk
|
3196 |
| ase_koopmans/calculators/idealgas.py |
sha256=rYBlj-WdWUZgBJIdrUJSVpbUWNpNt91lmVLi32s0RRo
|
1106 |
| ase_koopmans/calculators/interface.py |
sha256=Ppv61cCS1o8MEvnvSUzm7BaulrnJz3rTHxGdLtFx6cA
|
4637 |
| ase_koopmans/calculators/interfacechecker.py |
sha256=3WvnaNdXtKoDj1VZ83i5z_PpcgAfqbIQ8_OKcPpJ3Js
|
6523 |
| ase_koopmans/calculators/lammpslib.py |
sha256=FkmO-uzLdwLq3wPNIr9I7-rF146hCIva9T76IMrcAWo
|
28576 |
| ase_koopmans/calculators/lammpsrun.py |
sha256=tiifPcuMZxCt_xFvwcEI_YIrRR4jidrG3N6OdJ-WH00
|
25507 |
| ase_koopmans/calculators/lj.py |
sha256=u37RqlkyQVhvurYdSV7LWTxb117DgcQsL3kXbVW81QY
|
3013 |
| ase_koopmans/calculators/loggingcalc.py |
sha256=NEseoFVf9VOksMD5_J-vr7C4OQKzDNry1xTbYyIZW4Q
|
7151 |
| ase_koopmans/calculators/mixing.py |
sha256=RDW6Z9mSDzCZkr7lhnaz-Hyn1YyTWVTui1ISVkFOFXE
|
5817 |
| ase_koopmans/calculators/mopac.py |
sha256=_JxN9gvmjwKLaRrP9P2N2oFqfWu59-Mwnv33D2LDabM
|
9701 |
| ase_koopmans/calculators/morse.py |
sha256=HiUOmY5pVeiNyVzUuHTL2672igLbrL0zW8DvNerL9_A
|
1849 |
| ase_koopmans/calculators/neighborlist.py |
sha256=6at3Ri6nEtgJvZjoNp9d_4qTCG2baTnis6BFYCobUlM
|
147 |
| ase_koopmans/calculators/nwchem.py |
sha256=gnnJMPDiJ4g2Ne1WWcI9I8oGhw7fCSKoSHIbxYcZczE
|
6623 |
| ase_koopmans/calculators/octopus.py |
sha256=peHLjj19L7vjJsZ3xFM87WvMf4hp2Tx0_9fxjjnAvcg
|
7660 |
| ase_koopmans/calculators/onetep.py |
sha256=TCdOpNmmXCoP41Tq9m9Jw8hKSFhfH9wd4i0ZlzhnGBs
|
26834 |
| ase_koopmans/calculators/orca.py |
sha256=yFwDGAvYnh8-M_GfYcz62u7VV_K4fXvifq8ueqUw__Y
|
6101 |
| ase_koopmans/calculators/psi4.py |
sha256=za-yD0ktl3xTjqKwMjCotDOj2c4DTv0aTfoVuDf5CBY
|
8359 |
| ase_koopmans/calculators/qchem.py |
sha256=GUJYabryLTbbO__Ia8pCFRyPSV2xxQaBWymKNUYD_8w
|
7285 |
| ase_koopmans/calculators/qmmm.py |
sha256=UKwzG8fKp419YkwWR2QXqFW_oa_WF_ZltcHowilb4HY
|
27056 |
| ase_koopmans/calculators/singlepoint.py |
sha256=99PFGmptyHmczVCvPfpmXXAIma8pHgDFzq3ShPggEns
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6420 |
| ase_koopmans/calculators/socketio.py |
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|
24364 |
| ase_koopmans/calculators/test.py |
sha256=krYT9_yHLWnUGt1527URv0Rlv8s3ee3j0UY-2M4QBCo
|
6133 |
| ase_koopmans/calculators/tip3p.py |
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|
5452 |
| ase_koopmans/calculators/tip4p.py |
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|
7381 |
| ase_koopmans/calculators/turbomole.py |
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|
79035 |
| ase_koopmans/calculators/vdwcorrection.py |
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|
13622 |
| ase_koopmans/calculators/wannier90.py |
sha256=df-FNHYYVBgV-HNyr3_XkpK_E2Q5Ab6MOBzKehrXqqs
|
3092 |
| ase_koopmans/calculators/wannierjl.py |
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|
1775 |
| ase_koopmans/calculators/demon/__init__.py |
sha256=HMdUDTBr-b2Y50hfYiQUPTk0vKzH543on7ttv-_yyW4
|
131 |
| ase_koopmans/calculators/demon/demon.py |
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|
25926 |
| ase_koopmans/calculators/demon/demon_io.py |
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|
1127 |
| ase_koopmans/calculators/espresso/__init__.py |
sha256=Uikbn0TfQzcBY-TnmxqrsS7Tudg2dvNe9T0gu0ppPbQ
|
382 |
| ase_koopmans/calculators/espresso/_espresso.py |
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|
2206 |
| ase_koopmans/calculators/espresso/_koopmans_cp.py |
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|
594 |
| ase_koopmans/calculators/espresso/_koopmans_ham.py |
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|
738 |
| ase_koopmans/calculators/espresso/_koopmans_screen.py |
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|
685 |
| ase_koopmans/calculators/espresso/_ph.py |
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524 |
| ase_koopmans/calculators/espresso/_projwfc.py |
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461 |
| ase_koopmans/calculators/espresso/_pw.py |
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5141 |
| ase_koopmans/calculators/espresso/_pw2wannier.py |
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|
574 |
| ase_koopmans/calculators/espresso/_wann2kc.py |
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|
688 |
| ase_koopmans/calculators/espresso/_wann2kcp.py |
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|
553 |
| ase_koopmans/calculators/kim/__init__.py |
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|
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| ase_koopmans/calculators/kim/calculators.py |
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|
8607 |
| ase_koopmans/calculators/kim/exceptions.py |
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1022 |
| ase_koopmans/calculators/kim/kim.py |
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|
8128 |
| ase_koopmans/calculators/kim/kimmodel.py |
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|
13094 |
| ase_koopmans/calculators/kim/kimpy_wrappers.py |
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15269 |
| ase_koopmans/calculators/kim/neighborlist.py |
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16388 |
| ase_koopmans/calculators/lammps/__init__.py |
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|
270 |
| ase_koopmans/calculators/lammps/coordinatetransform.py |
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|
8067 |
| ase_koopmans/calculators/lammps/inputwriter.py |
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|
8792 |
| ase_koopmans/calculators/lammps/unitconvert.py |
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|
4909 |
| ase_koopmans/calculators/lammps/unitconvert_constants.py |
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6107 |
| ase_koopmans/calculators/openmx/__init__.py |
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105 |
| ase_koopmans/calculators/openmx/default_settings.py |
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|
11249 |
| ase_koopmans/calculators/openmx/dos.py |
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24110 |
| ase_koopmans/calculators/openmx/openmx.py |
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|
28201 |
| ase_koopmans/calculators/openmx/parameters.py |
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608 |
| ase_koopmans-0.1.8.dist-info/METADATA |
sha256=F78UM6wQ3EpVFa0X8teeNzdDr8y26blnPGAdT7lJVyA
|
3765 |
| ase_koopmans-0.1.8.dist-info/WHEEL |
sha256=1tXe9gY0PYatrMPMDd6jXqjfpz_B-Wqm32CPfRC58XU
|
91 |
| ase_koopmans-0.1.8.dist-info/top_level.txt |
sha256=RTr9Ory97kkTY9OqxFR6BgAUEcQMf3pYvw7-3nSLlak
|
13 |
| ase_koopmans-0.1.8.dist-info/RECORD |
— |
— |