sha256 stringlengths 64 64 | language stringclasses 28
values | size int32 1 491k | lines int32 1 23.2k | content stringlengths 1 200k |
|---|---|---|---|---|
194ef28b8f97620b7bb160bc03728c78036de4653e8024c4b88fb1ca72664fe4 | Fortran | 14,520 | 525 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
61105b767f09699837bd07fa9499481237aafb5810d5c7a1e720c5782f5b6087 | Fortran | 14,575 | 411 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
8e4cbed5f68750ae4c77b71bb6fc7d538cd08e80ca1495172d3c8f0b06f5e0f3 | Fortran | 15,119 | 554 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! COPYRIGHT (C) 2015 by Filippo Lipparini, Benjamin Stamm, Paolo Gatto !
! Eric Cancès, Yvon Maday, Jean-Philip Piquemal, Louis Lagardère and !
! Benedetta Mennucci. ... |
8b4ba6f06982fc46ddd6f38d7dc522a5aeee2d63442ebc6a93b557196a124927 | Fortran | 15,227 | 416 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
b24181a20c09e8ce5a6857de1fe4b73eff4f869080d7c951b43806d68bb6168d | Fortran | 15,405 | 541 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
b1278c07fb4f81d1a96bf62be73408deb55f9248cef371d69da70b0675c779b2 | Fortran | 15,681 | 402 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
e000bfeacb8357477fc9c7fa18a874d441cdd0861bb660d448082e73dd62a114 | Fortran | 15,956 | 509 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
24f3e5d8d3b3a15caacb8e7cfd91f1e6f0f4566d9687d28c0a64d3a792fd0179 | Fortran | 16,255 | 469 | subroutine test_gfn0_sp
use xtb_mctc_accuracy, only : wp
use xtb_mctc_io, only : stdout
use assertion
use xtb_mctc_systools
use xtb_type_options
use xtb_type_molecule
use xtb_type_wavefunction
use xtb_type_basisset
use xtb_type_param
use xtb_type_data
use xtb_type_environment
use ... |
3a72f53cbf4581d920976e3d5038f211a2276a6a6dd7418a9a452940b3b7ce9f | Fortran | 16,650 | 529 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
5c5cfec6cdccf541bd5e8666b3dc3dc5017f162ce9d32d46ef30ac22889094cb | Fortran | 16,904 | 522 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
b129271b49be903bdc8a9ffac5bfac8e38a9e5c5d77f10845b7f02a8b5eed380 | Fortran | 17,353 | 601 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
0b9df5d8d445df01526a7d71e359af231e9c87e9f2faf8a8d0ca7b40ce3ce77f | Fortran | 17,645 | 560 | !----------------------------------------------------------------------
!----------------------------------------------------------------------
! Copyright (C) 2004, 2005 Chaok Seok, Evangelos Coutsias and Ken Dill
! UCSF, Univeristy of New Mexico, Seoul National University
! Witten by Chaok Seok and Evangelos... |
20bbeff4f7128ec1fd3a89f8ca2fdf608be6abc16bc0189a7e5e5b55e6401c00 | Fortran | 18,159 | 467 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
8fe76e7731002b4d2690e2644a0d7c8f803f0beca82957ac5ffa07890bdd1324 | Fortran | 18,235 | 650 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
9959428a3029a515e00196235c3ee91ad7314890674ebc55396814384dbcac8f | Fortran | 18,424 | 669 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
77c1cc8f1e4bab21510adfa1510f41514883f83d877268060ec6c521a69ec59c | Fortran | 18,672 | 563 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
4a68d29c9b035ffaab946091195ff46320d5a0cb5d9b243edc59ef6fb5021681 | Fortran | 18,691 | 588 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
bbe5f8454aea1490de2ce248778a7df1fafdc748880a1b3476dc97aaa910dfd4 | Fortran | 18,999 | 575 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
b1b4b0b6103b2af3d0f83b83db8a32ffb4ac93591b2aecdc51e104688c572a97 | Fortran | 19,121 | 653 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
0e8ac4fc2564b11fe1651299a53207b9da05981cfc1c4977a2345f20713a944f | Fortran | 19,304 | 650 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
063eee46ab335fe0beb9786bfd360f0141f9c8d21dcc759b50e4bedccd9a493e | Fortran | 19,576 | 763 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
7dff453700cf1f928e6061c31a36431ba16b45c1f136ac7bfc4888236502d9c3 | Fortran | 19,871 | 706 | ! This file is part of xtb.
!
! Copyright (C) 2017-2021 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
81f70ac4abeac02dbef8f594f5a7126916e1ffd25a80ebc48826f6c85efa25cd | Fortran | 20,185 | 529 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
86836cc9c7eafc68588c4ae5933c2747b3fd5c62ab4681c9483e5f15a0e60023 | Fortran | 20,232 | 553 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
10ce34a206651671c4d17020d7211f6260e88f55df77e823a8dbb8a898991339 | Fortran | 20,243 | 578 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later vers... |
b5727c50e3f438b03c05a5b7d5b4d5c6dc64447d1b85fa4d020bbc54f2420aa8 | Fortran | 20,367 | 700 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
efb526d338405b7e999d46d33e60971eded963755fcb7c3f4101037383352595 | Fortran | 20,593 | 716 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
bd954916d99e5cd5dacfafaab9e094e0d5729bda402c39b0afc1f82ee1735eb8 | Fortran | 20,971 | 652 | subroutine test_gfnff_sp
use xtb_mctc_accuracy, only : wp
use assertion
use xtb_mctc_systools
use xtb_solv_gbsa
use xtb_type_environment
use xtb_type_options
use xtb_type_molecule
use xtb_type_data
use xtb_gfnff_param
use xtb_gfnff_setup
use xtb_gfnff_eg
use xtb_gfnff_ini
use xtb_... |
85e533f16cc7de5f6bf600f91349ba1abdf069e054c293a3feb85e7dd86158c6 | Fortran | 21,308 | 602 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
bf8467966d5b80f58de907b30cb00ee7391c065aa6f50a6960b0da1873f3931e | Fortran | 21,524 | 684 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
360525e39ec590dcdc6a8341ca56f6fa6dea3b033171e19d2ec3786688ab67d7 | Fortran | 21,590 | 730 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
26c85ce5c725e570ac5dfd3228a23a63ec554081d3c88956a3e23e4d28d17f8d | Fortran | 21,779 | 777 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
8e4222d22a68f1a64645088b00c4590394581769b558770d0772a41a48f756db | Fortran | 21,969 | 556 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
ee8b9f6fc52795bc701b06e1778a30e99cefb0690e827c1cbc2bc139b562cdef | Fortran | 21,991 | 591 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
a8dceab709b62dfd02b7180970c49b9e614e2ac92c18ca3b16917c957eccea71 | Fortran | 22,274 | 911 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
302b4af3abdceac6f256286be8e0d0147554a109f6fd8e7f00f6369f339698bf | Fortran | 22,326 | 767 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
0c6f18fba9daf11f1197aecd15ee673ff4930b78d49f34e367b5f0e940ee5198 | Fortran | 22,373 | 737 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
4b8fd61397eb46129217d0fe588cf663e87b85428a1a0c634226d8f746a431c6 | Fortran | 22,467 | 486 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
48ae44d3e8a0fe92187b052c7844475be281f1ebae6eaf88c00b57f387674aa6 | Fortran | 23,622 | 691 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
677fe7a1c4843f2f9186239d1353fe38754b9ddb8af35b3d7702cb4749cec29e | Fortran | 23,662 | 858 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
0d0a0fe9e4e6e8b0436feff7a37ba86d5523dff7710286476453fb8d47de0e9e | Fortran | 23,683 | 602 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
435c93cfa1174e8901baeba82569b7b429328e840b2e8f7958afab2a1fec2a4b | Fortran | 23,721 | 917 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
ac68405f279ab7e69e54f58e186c0f2d9ed21681334a0ce1b079bd49b9aff844 | Fortran | 23,791 | 826 | ! This file is part of xtb.
!
! Copyright (C) 2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! ... |
7c014d214ab68da7156f38ee0f214ae2da7e7da75703ffeeed7e8e3017a697b1 | Fortran | 23,817 | 409 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
c34e4f424b22340d61f8d3348a981a7b3ce50e19ca225e17f2d5b78d997feac9 | Fortran | 25,041 | 927 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
cfe967d16650e02968e5a3d91f99c1ae4dcf4a5e30f79113cd414c8f33121718 | Fortran | 25,790 | 923 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
0970b09c12814407ca901904b610564b663dfe73cdacff8b6db8eb6a2ae2d2f0 | Fortran | 28,395 | 833 | subroutine test_gfn2_scc
use xtb_mctc_accuracy, only : wp
use xtb_mctc_io, only : stdout
use assertion
use xtb_type_environment
use xtb_type_molecule
use xtb_type_wavefunction
use xtb_type_basisset
use xtb_type_param
use xtb_type_data
use xtb_type_pcem
use xtb_type_environment
use ... |
3ddce3d431db47133322e3fa13eb900e490dfa58cee835848155e491fff6fe55 | Fortran | 29,944 | 931 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
fbc76645b0be6bc2a519d964a99400d576b50da53c512affd4b941377e9ca99d | Fortran | 30,701 | 809 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
f1bcaadde02a8cdf395fc5f5a82a320308a21b1e8a6bdb1bf6e01f9789faf889 | Fortran | 30,824 | 928 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later vers... |
fee99e28a1973bae1e41b03a2abeda62fd0c12d8139ca35213d5125cbfc52d7d | Fortran | 30,951 | 918 | subroutine test_gfn1_scc
use xtb_mctc_accuracy, only : wp
use xtb_mctc_io, only : stdout
use assertion
use xtb_type_environment
use xtb_type_molecule
use xtb_type_wavefunction
use xtb_type_basisset
use xtb_type_param
use xtb_type_data
use xtb_type_pcem
use xtb_type_environment
use ... |
c2f4d967eda27918183a6a0daa335cec0ff2183500a1b70b45ecf759322611af | Fortran | 31,489 | 1,159 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
9015c69813755774c2eca42b06caa1436e95432fffa7ed2e9a1477775794983a | Fortran | 31,728 | 1,156 | ! This file is part of xtb.
!
! Copyright (C) 2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! ... |
247e8a9999ffbf2c996ec09e73b40463b257e033c9632051d681ffc202fc7be9 | Fortran | 32,053 | 925 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
342b358edd8a44ec2453e3d4f91f3d3c2e3d19926511ec560b360673be58ac3f | Fortran | 33,590 | 734 | subroutine test_dftd3_pbc3d_neighbourlist
use xtb_mctc_accuracy, only : wp
use assertion
use xtb_mctc_convert, only : aatoau
use xtb_type_environment, only : TEnvironment, init
use xtb_type_molecule, only : TMolecule, init, len
use xtb_type_neighbourlist, only : TNeighbourList, init
use xtb_type_... |
c63839e89e5cca2f981af23058f888acf1377e5eb5cad005cd8d86f7004f0eb0 | Fortran | 35,295 | 1,196 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
9cc7fd4b2da349ffc511d4d77b4ec8e07fc16dae724fdb6942286291c867969b | Fortran | 37,034 | 802 | subroutine test_dftd4_pbc3d_neighbourlist
use xtb_mctc_accuracy, only : wp
use assertion
use xtb_mctc_convert, only : aatoau
use xtb_type_dispersionmodel, only : TDispersionModel
use xtb_type_environment, only : TEnvironment, init
use xtb_type_molecule, only : TMolecule, init, len
use xtb_type_ne... |
d2cd7905fddd45a5cf1fa90f66b5e472534a341063484828034e559e2b5de635 | Fortran | 37,894 | 1,115 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
902407028553ca6f4c2c3359281fd2e4e1f1c0b655ea9253cc6a0cb19532fbc1 | Fortran | 38,089 | 737 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
18dc1d28efbe09d7e979b5182f9c1afe0f6eb4831d0e7b812861b62f99589493 | Fortran | 38,644 | 1,306 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
71c0c9372fd269725ab013c141bc95331141246f15bce6bf8fa9e3313e158835 | Fortran | 40,777 | 1,442 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
2f4943f7ae1e01f25d442476742e59129c25e9a47a1a99b71332f359ed0ae9e1 | Fortran | 41,834 | 1,484 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
!
! 888 888 .d8888b. .d88888b. .d8888b. 888b d888 .d88888b.
! 888 888 d88P Y88b d88P" "Y88b d88P Y88b 8888b d8888 d88P" "Y88b
! 888 888 888 888 888 888 Y88b. 88888b.d88888 888 ... |
504af7ccdbb419655e868314dcd080c0e3fff5dd812700536ea59b5526af157d | Fortran | 42,011 | 884 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
02aa050e5e9f6c6f771ad58f43357e414e3ddfca385424d812523afd2814f5e6 | Fortran | 42,887 | 1,341 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
6c5893e817fa7860579764e09ab388ac39e4982e699ca5c00688474d3515ce43 | Fortran | 44,448 | 1,331 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
be33c7101ddd69c14c33400f80839aa31eaaf8bdeeaf5f13759482edab385374 | Fortran | 46,621 | 1,521 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
e46f078c2dec07040b7174914fe5d13d75d0cfff37866a5a64c46b555e8ebff2 | Fortran | 47,430 | 1,034 | !> @brief test disperion under 3D periodic boundary conditions
subroutine test_geometry_reader_file_poscar_sio2_3d
use xtb_mctc_accuracy, only : wp
use xtb_type_molecule
use xtb_type_environment
use xtb_io_reader
use assertion
use xtb_mctc_filetypes
real(wp),parameter :: thr = 1.0e-9_wp
characte... |
fbdda19abec0afe333e61094327d85f1c52b4d2d9fbaf54662bbe98cacd88d34 | Fortran | 47,620 | 1,304 | ! This file is part of xtb.
!
! Copyright (C) 2020, NVIDIA CORPORATION. All rights reserved.
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option... |
2eb8bc2a40dbadb93081d41d22ad1a8561f9c8b56d4a1a3511017f8d0842780c | Fortran | 47,726 | 931 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
689d18843419c0d39437ba8ae0a7a6dcb5f7d81482c017f391c93ae8d4bfb23d | Fortran | 48,535 | 970 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
bb50ca3624fe8cbc45805f6099d4e6f3a74252fc0bddd59efa6a8255c75ebd6c | Fortran | 50,296 | 1,485 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
f7797f17ccb7e3b3573a0f449b31aed1e778f819c4dfbcb7f6b4f1d34e9a6532 | Fortran | 50,296 | 1,298 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
2472b6884c025b3e553316497d6143ef8f363f362184e40dfd402a58fc14fbe0 | Fortran | 51,454 | 1,558 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
86d234dafdf63864293a7ac71c33c4c54ae2b50c70403d61266e4e3185a25d31 | Fortran | 51,979 | 1,692 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
3d8effe0dc398147b4d15808336f68dd45abc469be6a7e4273d4df4e495b8f6c | Fortran | 54,387 | 1,570 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
dd7fe4f5259b24c95ae928d94d41cf093d4c86383cef36b8e689c2c58510f7b5 | Fortran | 58,324 | 1,751 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
247a4d7f1e4f84d5ee8197320160d5c51c817d623f129cb2ffcdedd6ceaa6ec6 | Fortran | 58,444 | 1,672 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
5f7a9e93309d4521b0f02ffdc96fa41047a82b693464499c9c8ddf77d9aa6d33 | Fortran | 61,529 | 1,791 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
c6adf739a115496c3879e1c68b161b7890e45bf64b678354cd6b330a45da099e | Fortran | 68,167 | 1,082 | ! This file is part of xtb.
!
! Copyright (C) 2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! ... |
6216e644c22eca437662e59d1cd8e9df637df41b89f00ef5e4b75031a8fbdc7c | Fortran | 69,472 | 1,579 | subroutine test_coulomb_point_cluster
use assertion
use xtb_mctc_accuracy, only : wp
use xtb_mctc_la, only : contract
use xtb_type_coulomb
use xtb_type_environment
use xtb_type_molecule
implicit none
real(wp), parameter :: thr = 1.0e-10_wp
integer, parameter :: nat = 24
integer, parameter ... |
dfc862d22a0cde48c25e8f21b10bf8df7b62ef98847076f0ce0aab5aaddbd7d9 | Fortran | 78,857 | 2,372 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
! Copyright (C) 2020, NVIDIA CORPORATION. All rights reserved.
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either versio... |
e12c72817c6a19b5fb42285877f2f3f5fa509a7a7f52f64782e3e6aac72a26e9 | Fortran | 85,379 | 2,516 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
a26f5ca47b4cdc89f805aa2f42ab6eebdd5bd780854bffcee020f60c577cd2d5 | Fortran | 86,912 | 1,909 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
ee5f6f7d3b164870fb4fd5b75d49eb340e725f19f8120625bbd3981104139c69 | Fortran | 102,337 | 3,229 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
08ee1ffae5cdccd88f4b8ce82721c864895d9da3a4797abfc65fa9362164f29c | Fortran | 117,700 | 3,167 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
81b5ff94e17bfe58875d832ad4792b4eab34a16115d9c502e1e80b9423f4ba57 | Fortran | 169,559 | 5,080 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
3c6f1ac75e3a5fc0dcd43db076f1560fb79b2b55ed33e34551f4a61ea1d5754d | Fortran | 200,000 | 2,744 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
4654b999fc92ac0a30b13902130bc37ffe6eb9033f6f42c52a4058ccd58cbf23 | Java | 175 | 12 | package com.arosbio.services.utils;
import org.junit.Test;
public class TestCDKLock {
@Test
public void testReleaseWhenNotLocked() {
CDKMutexLock.releaseLock();
}
}
|
0445dc5dcbc6e40437ef6164bbf1c9a5ec504946adcccfc72db2c117b551d571 | Java | 223 | 10 | package jguis;
import javax.swing.JTable;
import javax.swing.event.TableModelEvent;
public interface TableDialogListener{
public void tableDataChanged(JTable table,TableModelEvent e,Object[][] tabledata);
}
|
545dc194d6999fda4c17d6426ff7e67e652858146a073c2dd3aa136c99565275 | Java | 247 | 11 | package org.micromanager.remote;
import org.micromanager.ndviewer.api.NDViewerAPI;
public interface PycroManagerCompatibleUI {
/**
* Get reference to NDViewer displaying this acquisitions data
*/
public NDViewerAPI getViewer();
}
|
2eaa66145a895976aff15b96fb940aaad5f117bbfed05e08633c4c9e55f69b57 | Java | 255 | 13 | package br.ufrgs.enq.lvpp.sigma.file;
import java.io.File;
public class Util {
private static String separator = File.separator;
public static String folder(String folder){
return (folder.endsWith(separator) ? folder : folder + separator);
}
}
|
1a8dbe6700f27ebff4821848676573299a542d2cef98fd5e08279ad34c18de76 | Java | 274 | 15 | package org.micromanager.explore.gui;
import java.awt.*;
public interface ExploreMouseListenerAPI {
public Point getExploreStartTile();
public Point getExploreEndTile();
public Point getMouseDragStartPointLeft();
public Point getCurrentMouseLocation();
}
|
5382d6c331424b6f2b963fc10f846a4f60f053142c5bcff305386199efd3b66e | Java | 286 | 16 | package com.arosbio.api.model;
import com.fasterxml.jackson.annotation.JsonProperty;
public class ServiceRunning {
public static final String OK_MSG = "Service running";
@JsonProperty
public final String message = OK_MSG;
public String toString() {
return message;
}
}
|
dceec1d47833f49d6e44ab07ec67ea8a87f18e38210a711a9fa15cb8dabd9e02 | Java | 301 | 10 | package jguis;
public class sequence_utils{
//this plugin includes the methods to simulate a nucleotide or amino acid sequence and then write them to file
public static void main(String[] args){
//args are basistype, nsims, avglength, lengthstdev, border, padflag, signal string
}
}
|
79e06bfef8c819c72deeffa225e9951b9a68e56e12efa1fb392a93353837d996 | Java | 340 | 14 | package com.example.fridgesnap;
import androidx.appcompat.app.AppCompatActivity;
import android.os.Bundle;
public class RecipeList extends AppCompatActivity {
@Override
protected void onCreate(Bundle savedInstanceState) {
super.onCreate(savedInstanceState);
setContentView(R.layout.activity_r... |
e3d5d04a5eaa7ec8015a285c94485ae6468d2bdffe253ebde5323358dd0721a7 | Java | 405 | 21 | package com.example.fridgesnap;
import java.util.List;
public class RecipeResponse {
private List<Recipe> results;
private String sourceUrl;
public String getSourceUrl() {
return sourceUrl;
}
public void setSourceUrl(String sourceUrl) {
this.sourceUrl = sourceUrl;
... |
4c677de52b3f17e5edea436924068acec2b3b42abff9a37b8d7db8ca01c1006f | Java | 418 | 17 | package com.arosbio.impl;
import jakarta.servlet.ServletContextEvent;
import jakarta.servlet.ServletContextListener;
public class StartupPredictListener implements ServletContextListener {
public void contextInitialized(ServletContextEvent event) {
// causes the static initialization
new Predict();
}
public... |
86b1e7c60487f9f5ed73f4c74c0abf915eeb5e9bccd86987c26c7fe289afac60 | Java | 430 | 19 | package utils;
import org.junit.Assert;
public class Utils {
public static String getPath(String relPath) {
return Utils.class.getResource(relPath).getPath();
}
public static void assertContainsIgnoreCase(String text, String... texts) {
String lc = text.toLowerCase();
for (String t: texts) {
String tLC... |
1531f7a39d9719556bb3a71086cd29262ddba7a7eace3d867835fc0772053cbb | Java | 564 | 25 | package utils;
import org.junit.Assert;
public class Utilities {
public static String MODEL_PATH;
static {
MODEL_PATH = Utilities.class.getResource("/test-model.cpsign").getPath();
}
public static String getPath(String relPath) {
return Utilities.class.getResource(relPath).getPath();
}
public static v... |
33a83ca9def239156b86667f90575fb83e7e93d153ee02dcde6937fd601207af | Java | 589 | 15 | /*******************************************************************************
* Copyright (c) 2013 Jay Unruh, Stowers Institute for Medical Research.
* All rights reserved. This program and the accompanying materials
* are made available under the terms of the GNU Public License v2.0
* which accompanies this... |
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