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c0602b6500
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make using energy and potential keyword at the same time an error
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2023-05-31 13:20:35 -04:00 |
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d190249e98
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add documentation and checks
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2023-05-22 00:10:01 +10:00 |
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fe7a6fce29
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make QEQ work with atom-style potential
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2023-05-20 14:33:24 +10:00 |
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8d0eb9b1f7
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hook up efield variables to qeq/reaxff
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2023-05-20 14:10:07 +10:00 |
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e044ccbbb3
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Bugfix fix_efield.cpp for atom-style energy
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2023-05-17 16:41:21 +10:00 |
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ea20c934ea
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print warning when using fix efield with a TIP4P pair style
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2023-03-16 18:33:23 -04:00 |
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a8c1359c54
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make energy handling consistent for variable field
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2023-03-11 18:56:29 -05:00 |
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cf6f6829ae
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cosmetic
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2023-03-11 18:13:44 -05:00 |
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6b6f8087d3
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output potential energy with fix efield with equal style variables
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2023-03-11 18:13:44 -05:00 |
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b5804b320c
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update/improve/correct error messages in fix efield and make compatible with derived class
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2023-03-11 18:13:36 -05:00 |
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189be4625e
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improve/correct error messages for fix efield
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2023-03-08 18:25:58 -05:00 |
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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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69d9c5187e
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refactor group access, enable and apply clang-format
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2022-04-15 15:29:43 -04:00 |
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200b4f13c7
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use dynamic cast instead of c-style cast when casting from base type to derived class
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2022-04-10 18:18:06 -04:00 |
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2290ade2f2
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ensure that fix efield is initialized before accessing its data.
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2021-10-11 15:06:24 -04:00 |
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6d2b32f0b2
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move chi field calculation to fix qeq/reaxff
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2021-10-11 14:35:23 -04:00 |
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359aa1d805
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Merge branch 'master' into acks2_release
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2021-09-30 00:26:25 -04:00 |
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385220fd4b
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format changes
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2021-09-17 22:50:15 -04:00 |
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c858703156
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Remove unused variables
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2021-09-14 20:20:09 -06:00 |
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7c5a9841f7
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more whitespace
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2021-09-08 16:01:45 -06:00 |
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8b9dd6b0c1
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Add ACKS2 charge equilibration method to REAXFF and support for electric fields in QEq
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2021-09-08 15:06:23 -06:00 |
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852f18525d
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complete moving packages and styles around
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2021-07-23 18:11:25 -04:00 |
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87b941f250
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10366 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-25 22:26:18 +00:00 |
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aa33af4032
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10160 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-06-28 19:00:58 +00:00 |
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7665c0ebf8
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10084 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-06-17 19:14:31 +00:00 |
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3b866eedc0
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10082 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-06-17 16:11:37 +00:00 |
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1234c724cd
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10080 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-06-17 15:50:52 +00:00 |
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ddd79fe599
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8825 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-10-01 17:19:18 +00:00 |
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ef9e700545
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-06 22:47:51 +00:00 |
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f884a7ec85
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7647 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-01 16:27:41 +00:00 |
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152112d85a
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7606 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-01-30 22:21:39 +00:00 |
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19e8c92a90
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-09-23 18:06:55 +00:00 |
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f62b317d37
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6452 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-06-20 16:42:39 +00:00 |
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fbb475b9cd
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5835 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-03-25 21:13:51 +00:00 |
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e09df28b92
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5787 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-03-15 14:36:15 +00:00 |
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2683d01436
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5784 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-03-14 15:14:53 +00:00 |
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7b516d0751
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5047 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2010-10-14 17:18:05 +00:00 |
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ce6b3e2c93
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4889 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2010-09-30 14:54:19 +00:00 |
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5e21c93a0b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4352 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2010-06-28 18:50:05 +00:00 |
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7dbb6d500e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4028 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2010-04-23 14:24:09 +00:00 |
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88b5cb797c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4021 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2010-04-21 22:41:57 +00:00 |
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b2b8adfae9
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1360 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2008-01-09 21:56:57 +00:00 |
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209f169cbc
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@254 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2007-01-30 00:22:05 +00:00 |
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222c95507e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@26 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2006-09-27 19:51:33 +00:00 |
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