a3e204a99d
Simplified reset_extra_dof
2021-03-17 16:23:04 +10:00
97f90f1146
Cleaned up math for clarity
2021-03-17 15:56:48 +10:00
471cfa8ac3
Fixed inconsistent default extra_dof value
2021-03-17 14:31:17 +10:00
aad0a9a0f3
Updated documentation to reflect changes in compute_temp_profile
2021-03-17 14:14:33 +10:00
b1b7f7a248
Fixed treatment of DoF when streaming velocity not subtracted in some dimensions
2021-03-17 13:59:16 +10:00
5e4dd5321c
Using local dof and tfactor for compute_array to prevent overwrite
2021-03-17 13:38:51 +10:00
c643389ec4
Treat extra_dof as system-wide in compute_array for consistency, and include fix_dof
2021-03-17 11:38:07 +10:00
ab07427339
Corrected default extra_dof
2021-03-17 09:52:05 +10:00
16387eda40
Merge pull request #2659 from evoyiatzis/patch-2
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Updating displace.mod
2021-03-15 07:43:48 -04:00
f72013c5db
Update displace.mod
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The pressure tensor was not computed as time-averaged quantity but as instantaneous value
2021-03-14 12:36:46 +01:00
56e3962d9c
Merge pull request #2648 from akohlmey/next_lammps_version
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Update version strings for the next patch release
2021-03-10 18:05:55 -05:00
27ac2bb485
Merge pull request #2652 from rbberger/small_fixes
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Collection of small changes
2021-03-10 15:15:23 -05:00
fcec6699ac
Merge pull request #2651 from athomps/snap-element-checking
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Tightened up the consistency checks on SNAP elements and LAMMPS types
2021-03-10 14:48:54 -05:00
96e92949d0
Merge pull request #2649 from ellio167/kim-citation-update
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Add support for unpublished KIM potential citations and citation from pair_kim
2021-03-10 12:21:51 -05:00
f092eb01e4
Correct array destruction in mliap_model_nn.cpp
2021-03-10 07:36:10 -05:00
ba7872ad5f
modernize, simplify, and errorcheck SNAP potential file parse
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Specifically this commit makes the following changes:
- use fmtlib to avoid temporary string buffers and snprintf()
- use fmtlib for more specific error messages
- use Tokenizer class instead of strtok() for thread safe and simpler parsing
- use std::string() and '==' for string comparisons
- use utils::*numeric() instead of atoi()/atof() for parsing values
2021-03-10 06:17:47 -05:00
c6bf9a893a
rearrange include file order
2021-03-10 06:13:04 -05:00
c9ea640320
whitespace fixes (no tabs, no trailing whitespace)
2021-03-10 04:58:57 -05:00
2162d2fb3f
Clarified rules about SNAP elements and LAMMPS types
2021-03-09 19:19:36 -07:00
9329ab6ab8
Added another check specially for chemsnap
2021-03-09 19:14:17 -07:00
115723a4d4
Tightened up the consistency checks on SNAP elements and LAMMPS types
2021-03-09 18:38:47 -07:00
c00887020e
Add support for unpublished KIM potential citations and citation from pair_kim
2021-03-09 10:56:50 -06:00
571a65a06d
step version strings for the next patch release
2021-03-09 07:26:59 -05:00
6b3f0ddd3b
Merge pull request #2647 from agiliopadua/fep
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Updated examples in USER-FEP
2021-03-08 23:00:33 -05:00
7ae2da0ace
Merge pull request #2641 from pedroantoniosantosf/mliap_nn
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Add support for neural network (nn) models to MLIAP package to compute energies and forces without going through Python
2021-03-08 20:27:01 -05:00
37afa0e6d5
Merge pull request #2638 from akohlmey/parse-molecule-refactor
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Further refactor parsing of molecule files
2021-03-08 20:04:07 -05:00
f17ac30875
Merge pull request #2590 from markc242/relres-update
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New pair style lj/relres
2021-03-08 19:53:03 -05:00
728b4801fd
Use other example for thermo_style multi test
2021-03-08 18:15:43 -05:00
83fddb1123
Merge branch 'master' into fep
2021-03-08 23:21:11 +01:00
ee07c88184
Update fep examples
2021-03-08 23:19:51 +01:00
d1c79d54fa
Merge remote-tracking branch 'github/master' into mliap_nn
2021-03-08 16:33:38 -05:00
80b902c0c5
Merge pull request #2644 from akohlmey/collected-small-changes
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Small bug fix for fixes to fix deposit and fix pour
2021-03-08 16:26:39 -05:00
fc8b3bcfd6
Fixed bigint check
2021-03-08 14:00:34 -07:00
025b18999a
Cleaned up the MLIAPData variable names
2021-03-08 13:31:24 -07:00
f1e01274b1
fix pyx file location
2021-03-08 12:15:21 -05:00
e26c9387ae
Update fep examples CHhyd CH4-CF4
2021-03-08 15:58:18 +01:00
ce4d622b15
Improved CH4hyd examples
2021-03-08 00:05:48 +01:00
1220aa2eff
acquire GIL before updating python path
2021-03-06 14:40:18 -05:00
42035ef99f
forgot to include header for Error class
2021-03-06 00:28:12 -05:00
db8f378a20
add check when system becomes too large for MLIAP package
2021-03-05 23:14:57 -05:00
eee08204c3
Merge branch 'master' into mliap_nn
2021-03-05 22:14:57 -05:00
ed5b573286
whitespace fixes
2021-03-05 22:14:46 -05:00
cfcf30975d
move .pyx file back where it belongs
2021-03-05 22:14:21 -05:00
08a25af1c9
catch format errors and print suitable error message
2021-03-05 18:04:05 -05:00
0e6736b614
correct logic for detectig 4-byte UTF-8 characters
2021-03-05 17:57:09 -05:00
facb7bd269
make logic explicit through use of parentheses
2021-03-05 17:54:25 -05:00
502d05c88a
update reference log files for lj/relres
2021-03-05 17:54:00 -05:00
b62a208f4a
edit citation reminder short message to match new conventions
2021-03-05 17:23:55 -05:00
89174ddf91
final update with @sjplimp suggested change
2021-03-05 16:28:50 -05:00
e105f1cb05
Merge branch 'relres-update' of https://github.com/markc242/lammps into relres-update
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pull
2021-03-05 16:26:34 -05:00
