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fa6a990536
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reduce output precision to default and don't output per-step cpu time
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2019-08-01 13:31:52 -04:00 |
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76bac4cedc
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Fix communication bug of ILP
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2019-08-01 16:39:42 +03:00 |
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8f5cd8661f
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Fix communication bug of ILP
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2019-08-01 16:38:19 +03:00 |
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602b4a47c0
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Fix failing regression test
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2019-07-30 10:37:27 -06:00 |
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b5621b2c90
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Merge branch 'master' of github.com:alxvov/lammps into OSO
Conflicts:
src/SPIN/neb_spin.cpp
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2019-07-30 09:14:49 -06:00 |
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8fa4efa08e
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Merge pull request #1440 from ellio167/kim-simulator-models
Develop native support for KIM simulator models
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2019-07-30 10:53:58 -04:00 |
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9609c75073
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Use descent condition, and no line search as a default option for
all oso
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2019-07-30 11:16:40 +00:00 |
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88523fdd6e
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Merge pull request #1529 from rupertnash/compute_momentum
add compute momentum command
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2019-07-29 22:51:29 -04:00 |
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6833d6def6
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Merge branch 'master' into kim-simulator-models
# Resolved Conflicts:
# src/KIM/kim_query.cpp
# src/KIM/pair_kim.cpp
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2019-07-29 20:43:10 -04:00 |
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7043b9f620
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Merge pull request #1548 from jrgissing/bond/react-clarify-how-stabilization-works
Bond/react clarify how stabilization works
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2019-07-29 19:55:24 -04:00 |
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0f059c56f9
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Add details about installing models to KIM example input
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2019-07-29 15:30:46 -05:00 |
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cc96ea1ded
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added respa compatability, and simplified examples
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2019-07-25 15:23:01 -07:00 |
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fadb40051b
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Update kim_query & clear and update examples/kim
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2019-07-25 14:03:35 -05:00 |
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13f4fe186b
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Updated examples/gjf/README.md
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2019-07-24 16:30:02 -07:00 |
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b97e856bf2
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Tally works and example readmes addes
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2019-07-24 16:21:49 -07:00 |
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f4da632870
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recent change to gjf tally (not working)
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2019-07-24 16:21:49 -07:00 |
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e38072f365
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added lammps python example
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2019-07-24 16:21:49 -07:00 |
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4a80edd75f
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updated fix_langevin and made example
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2019-07-24 16:21:48 -07:00 |
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f9ed12be4f
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modify line for spin_cubic, spin_none. edit docs a bit.
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2019-07-24 23:21:07 +00:00 |
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f1c3b9d0bf
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Commit2 JT 072319
- corrected some mistakes in doc files
- modified oso examples to match new line options
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2019-07-23 11:24:52 -06:00 |
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f0679cff6d
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Commit JT 072319
- added 2 oso examples in examples/SPIN/spinmin
- added doc for oso_cg and oso_lbfgs
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2019-07-23 09:27:15 -06:00 |
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243ce8dbfc
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Merge branch 'master' into compute_momentum
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2019-07-22 09:48:08 +01:00 |
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03d26f6f6f
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Merge branch 'master' into kim-simulator-models
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2019-07-21 13:59:48 -05:00 |
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c2643a519e
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Clarified explanation of new example3
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2019-07-19 13:29:39 +01:00 |
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57fd9723a5
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Added comment on new duplex3
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2019-07-19 12:30:01 +01:00 |
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7bf9757755
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Updated input and log files, amended comment in data files
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2019-07-19 11:57:58 +01:00 |
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1f47da6c51
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Add fixed_types to kim_init & split to kim_query
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2019-07-08 17:46:47 -05:00 |
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32728375b9
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add test script for compute momentum
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2019-07-01 13:39:32 +01:00 |
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af8103433c
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add stabilized vs unstabilized examples
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2019-06-30 22:13:12 -06:00 |
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483353a017
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Merge remote-tracking branch 'lammps/master' into kim-simulator-models
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2019-06-24 15:35:06 -05:00 |
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c11caf4509
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update kim examples to temp. current state of code
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2019-06-23 10:34:43 -05:00 |
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88994d813a
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Ignore kim.log in examples/kim
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2019-06-21 18:38:48 -05:00 |
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0613c10395
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Work on kim_style for latest definition prototype
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2019-06-20 16:45:45 -05:00 |
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87e6fda820
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Merge remote-tracking branch 'upstream/master'
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2019-06-19 18:52:47 -04:00 |
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395a9d3739
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Fold hma compute into USER-MISC
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2019-06-19 16:12:15 -04:00 |
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0bc648e23e
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add message quit protocol, to allow for non-quantum MD steps
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2019-06-18 14:30:30 -06:00 |
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e9666f585f
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update log files for kolmogorov/crespi/full potential
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2019-06-17 15:46:54 -04:00 |
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92615bda3a
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update kolmogorov/crespi/full example input for recent change in REBO
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2019-06-17 07:38:11 -04:00 |
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daa53e3008
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Merge pull request #1469 from julient31/pppm_spin
Adding PPPM and Ewald solvers for electric dipoles and magnetic spins
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2019-06-12 14:50:18 -04:00 |
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45a2f9ae68
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Merge remote-tracking branch 'upstream/master'
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2019-06-10 16:15:07 -04:00 |
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c9fe5810c1
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add log outputs for updated kim_style command input examples
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2019-05-30 21:52:23 -04:00 |
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24a63f0f31
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update kim_style command semantics as discussed in PR #1440
this also adds documentation of error messages in the kim_style header
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2019-05-30 21:51:13 -04:00 |
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35be1724e3
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Commit JT 052819
- corrected examples in examples/SPIN/dipole_spin
- modified warning message in src/SPIN/pair_spin_dipole_*.cpp
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2019-05-28 15:31:03 -06:00 |
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b3a01694b7
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remove leftover fix qeq/reax command
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2019-05-27 23:34:05 -04:00 |
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4619018ead
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provide more simulator model variant input examples
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2019-05-27 23:26:26 -04:00 |
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ce46d52c8a
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add new 'kim_style' command as front end for KIM simulator (and regular) models
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2019-05-24 10:23:26 -04:00 |
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82b50706bd
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Commit2 JT 052019
- some corrections in the examples
- deleted an old doc files (now redundant)
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2019-05-20 22:09:59 -06:00 |
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e90eed9120
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Commit JT 052019
- deleted old doc
- renamed new doc files
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2019-05-20 21:48:05 -06:00 |
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5f2f7d1575
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Merge branch 'pppm_spin' of github.com:julient31/lammps into pppm_spin
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2019-05-20 21:35:52 -06:00 |
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3e60ec9be1
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Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
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2019-05-20 21:35:16 -06:00 |
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