lammps:265b7cf11c78ddee9514ad69867775ce1c528052 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/265b7cf11c78ddee9514ad69867775ce1c528052 2020-08-11T14:11:44-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/265b7cf11c78ddee9514ad69867775ce1c528052 use new dependency resolver in pip for the documentation build virtual enviro... 2020-08-11T14:11:44-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0025140902b0d4f8aae0acee4da56864db700f22 flag which table - identified by keyword - has a warning 2020-08-10T11:09:10-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/869b09a78fa5a75a67fb31d77bface2f18d69e99 fix typo 2020-08-10T11:08:30-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f69dd734b2e6be15c2c2713417f6eab2010d9e0e update format 2020-08-08T14:48:11-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2775b9378964968f8b84cceb27a4572ae31757e1 Merge pull request #2282 from akohlmey/more-unit-tests 2020-08-07T19:06:44-04:00 Axel Kohlmeyer akohlmey@gmail.com Add more unit tests for pair and kspace styles https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/54b933164fc7ef8e145d23f8bc376dccb4209594 tweak epsilon 2020-08-07T18:34:39-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7aae5ba5d17cfac39f226d75f7814420a334be1f set molecule ids for testing interlayer potentials 2020-08-07T18:34:25-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/17b7476217a7407a434274d668cc25f8dcc87cfd avoid sqrt computation on cutoffs. make single functions consistent with compute 2020-08-07T18:34:10-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9f469623c03ceac5a0831ce7bd88a1e54a177e84 add test for lj/smooth/linear and gaus/cut 2020-08-07T18:13:58-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e169a5c78531cd32f1ded4db36b929455bb12c00 add tests for pair style coul/streitz 2020-08-07T18:06:57-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a17633bd20967411598b7c35d11a658a73af0f04 use open_potential in pair style coul/streitz 2020-08-07T18:06:43-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c5cd10811341207d969d9e5d015ddef0e981f9cc add tests for coul/shield, coul/slater/cut and coul/slater/long 2020-08-07T16:59:21-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2ffa7430ab49c55eb080b7c45ac3118e1b2eeebb fix restart bug in pair style coul/shield 2020-08-07T16:58:56-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7d26fbc6e2ce9c9823f94cfe0d72cddd14dd8957 add test for pair style coul/diel 2020-08-07T16:51:23-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e217635e9ab168abc656436d8e7e7adb576b8ebe fix bug in reading binary restarts for pair style coul/diel 2020-08-07T16:51:12-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0537cc721e0ab20d35ef6dca7c43784c9331071a add test for pair style edip/multi 2020-08-07T16:32:53-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ec0c3d60a8002c2bc8c6638a7bba0e00d9771f7a add test for pair style edip 2020-08-07T16:30:12-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4542a39f21641bf505b6a6e254c85ec17c249aad fix indexing bug in pair style edip/omp 2020-08-07T16:29:53-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8e0dccee2c8695509f759e8fd02f0b05933ba1d3 add test for pair style meam/sw/spline 2020-08-07T16:08:28-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/51decfcf85171564cee8eb8fc82695cb74ce5e6e add test for pair style meam/spline 2020-08-07T14:53:11-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/04cc5df27b03bc1fdd25671fde4ee868adc33fc5 atom type to element mapping is not done correctly. for now require exactly... 2020-08-07T14:52:51-04:00 Axel Kohlmeyer akohlmey@gmail.com atom type to element mapping is not done correctly. for now require exactly one atom type per element https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1c33bff55709e3629b44642335cfb9fa7f17fe60 add test for pair style yukawa/colloid 2020-08-07T12:04:23-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/efa8b3486fc74317b2b09ed449452a5096a2a3ec update colloid test template so it can handle different atom styles 2020-08-07T12:04:06-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/15e969ca5b018ef1301d8efe97a205d5fffb401f add triclinic support to ewald/omp 2020-08-07T11:11:52-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/094f52c378efcc8fbe688901dce8fca62cfe83e1 make space style msm an explicit dependency 2020-08-07T00:07:36-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7d9f6b0dc51dd3358e9ab100b54f86b47a2d4a01 add tests for pair styles from USER-SDK 2020-08-07T00:07:18-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a42365bf9028f27f8e4668508fd0e215c8f23b15 add support enforce writing a data file with pair ij as required by sdk styles 2020-08-07T00:05:34-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1d539ea7874408652f9bc4503fc08e91aa7d7392 make single function consistent with compute 2020-08-07T00:04:59-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c6d5715ea192dc91ea44fddfe64dbd87a3b2236a add tests for meam/c 2020-08-06T23:12:16-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/aa393f35db0c6217034202ee1153390da489860b Merge pull request #2279 from akohlmey/collected-small-changes 2020-08-06T22:26:20-04:00 Axel Kohlmeyer akohlmey@gmail.com Collected small changes and fixes https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/522a76694f4492f0f96d61fa3bec05c52258a0bf test pppm with triclinic cell 2020-08-06T21:52:37-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b91419397d7b0deab5ab9897f8d47cb5264b9a82 update (some) kspace tests to run faster 2020-08-06T21:49:03-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cd31006006911b27d5e61d6e6bdd0a222a416730 add test for pair style python 2020-08-06T17:53:11-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ec0b3ae8d2eee8ddc726d7da97cc77ffe917bd07 add test for pair style tip4p/cut 2020-08-06T16:54:39-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e1219399b4d0c793efed38f906ab82875b377582 add tests for buck/long/coul/long 2020-08-06T16:26:37-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fefed73cb90c6c9e38b915a3760104c0180cceb0 fix bug in single function of buck/long/coul/long 2020-08-06T16:26:26-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ad71475e911e74c853ad65b7d3b4a784dbe19d90 more tests 2020-08-06T16:09:47-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dae97e1151c04f26c4bb950a6ccb6d1599b897fa add tabulation for long-range coulomb 2020-08-06T16:09:36-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8826ea91e28de3016b856732c614bb0de5113a3d inherited single function doesn't match, we need to set single_enable to 0 2020-08-06T16:09:21-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0d677321d87b1ff241e06e0d26790bc6d44ee35c more tests for coreshell 2020-08-06T15:50:31-04:00 Axel Kohlmeyer akohlmey@gmail.com