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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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49d9089a63
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USER-PAFI examples
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2019-05-22 13:50:07 +02:00 |
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646d833027
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USER-PAFI
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2019-05-22 10:29:29 +02:00 |
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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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38a8c765f0
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add support species checking
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2019-05-20 22:54:20 -04:00 |
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0349e9fee9
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update/correct list of example folders
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2019-05-20 15:08:33 -04:00 |
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fbb78e7b78
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Commit JT 051719
- removed qsymp pair style
- cleaned doc (pair/spin/diole and kspace_style)
- cleaned kspace .cpp/h files
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2019-05-17 15:04:14 -06:00 |
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0c0b106924
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Commit2 JT 051519
- started doc pair_spin_dipole.txt
- renamed all pair/spin/dipole
- created and tested example pair/spin/dipole/cut
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2019-05-15 20:49:05 -06:00 |
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fd168068a1
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Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
Conflicts:
src/SPIN/fix_nve_spin.h
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2019-05-14 17:41:58 -06:00 |
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2c51511325
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update logfiles for SPIN package with cubic anisotropy
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2019-05-14 15:49:41 -04:00 |
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091dbfa265
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Merge pull request #1457 from julient31/fix_cubic_aniso
Adding a cubic anisotropy in the SPIN package, documentation corrections
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2019-05-14 15:08:21 -04:00 |
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11f223416c
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Commit JT 051319
- added a cubic anisotropy in fix_precession_spin
- added associated doc and examples
- corrected neb/spin commands in doc/src/
- added tools/spin/ description
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2019-05-13 16:59:39 -06:00 |
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805cc18b2d
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Merge branch 'master' into e3b
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2019-05-12 22:22:31 -05:00 |
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2f580380a4
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adjust drip potential example for new requirements for pair style rebo. recreate log files
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2019-05-09 12:29:38 -04:00 |
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