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lammps
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26888 Commits

Author SHA1 Message Date
Axel Kohlmeyer fd24820603
rename USER-PACE to ML-PACE 2021-06-29 15:45:50 -04:00
Axel Kohlmeyer 031e537d3f
rename USER-HDNNP to ML-HDNNP 2021-06-29 15:38:45 -04:00
Axel Kohlmeyer efaec31a84
rename USER-CGDNA and USER-CGSDK to CG-DNA and CG-SDK 2021-06-29 15:28:27 -04:00
Axel Kohlmeyer 9cb82f4033
update docs for renames examples folders 2021-06-29 11:31:57 -04:00
Axel Kohlmeyer 7390d8e344
remove bogus folder 2021-06-29 11:31:31 -04:00
Axel Kohlmeyer 4342987043
rename example folders 2021-06-29 11:23:47 -04:00
Axel Kohlmeyer b8c5f08e75
improve error message 2021-06-29 11:13:44 -04:00
Axel Kohlmeyer e482502691
rename SNAP package to ML-SNAP and fix up some remaining MLIAP to ML-IAP issues 2021-06-29 11:06:59 -04:00
Axel Kohlmeyer 553a06e823
remove bogus file 2021-06-29 10:44:40 -04:00
Axel Kohlmeyer eda2cd965e
rename MLIAP package to ML-IAP 2021-06-29 10:44:32 -04:00
Axel Kohlmeyer 105c86399b
Merge pull request #2813 from akohlmey/collected-small-changes 
Collected small changes
 2021-06-28 20:14:01 -04:00
Axel Kohlmeyer dd822848b4
add doi to citations 2021-06-28 10:47:28 -04:00
Axel Kohlmeyer 4d6bef3e04
modernize using utility functions 2021-06-28 10:43:35 -04:00
Axel Kohlmeyer 4a21a0e727
make handling of 2theta values consistent including using the default 2021-06-28 10:17:48 -04:00
Axel Kohlmeyer 54351bb3d8
consolidate initialization, reformat 2021-06-27 15:18:50 -04:00
Axel Kohlmeyer 5d9b5261fb
address possible 32-bit integer overflow issues reported by static code analysis 2021-06-27 15:04:01 -04:00
Axel Kohlmeyer e8646f6aaf
fix very minor memory leak issues reported by static code analysis 2021-06-27 15:03:12 -04:00
Axel Kohlmeyer 78d1c8bc7e
USER-MOLFILE depends on CMAKE_DL_LIBS when not compiling on Windows 2021-06-27 14:39:53 -04:00
Axel Kohlmeyer 4a0750ade0
correct documentation under restrictions for temp/csld and temp/csvr fixes 2021-06-25 15:46:30 -04:00
Axel Kohlmeyer 9fb7e25413
correct escape 2021-06-24 09:25:35 -04:00
Axel Kohlmeyer 8a344918a9
no escape needed 2021-06-24 09:15:58 -04:00
Axel Kohlmeyer 652864ed5c
Merge pull request #2810 from akohlmey/collected-small-changes 
Collected small changes
 2021-06-23 19:30:04 -04:00
Axel Kohlmeyer f5f5721cfb
reformat 2021-06-22 18:29:13 -04:00
Axel Kohlmeyer cc7538e7b9
fix cut-n-paste bug in AtomVec class 2021-06-22 13:14:24 -04:00
Axel Kohlmeyer 8f60a54656
update USER-RANN example to run faster and provide reference logs 2021-06-22 12:27:05 -04:00
Axel Kohlmeyer f4de4902e2
new compute dipole command 2021-06-22 11:57:29 -04:00
Axel Kohlmeyer 31011252e3
reformat, mention compute dipole 2021-06-22 11:57:08 -04:00
Axel Kohlmeyer 60e1c2be6d
fix formatting and spelling 2021-06-22 11:56:46 -04:00
Axel Kohlmeyer 95f713bd38
skip testing the fortran module if CMake cannot identify the fortran compiler 
this avoids compilation failure with the new llvm based flang (aka f18)
 2021-06-21 17:25:29 -04:00
Axel Kohlmeyer ae86364402
replace non-standard variable-length arrays with normal allocations 2021-06-21 16:57:53 -04:00
Axel Kohlmeyer 28fa06b298
turn off extra warnings with gcc.cmake preset and introduce a pedantic preset 
the pedantic preset turns warnings about variable length arrays to errors
 2021-06-21 16:57:05 -04:00
Axel Kohlmeyer 55dc5216a0
Revert "update googletest" 
googletest compilation breaks on CentOS7 with native compilers
thus we are going back to version 1.10 (for now).

This reverts commit c6d950d35e.
 2021-06-21 16:36:24 -04:00
Axel Kohlmeyer ddc596170e
Merge pull request #2803 from akohlmey/collected-small-changes 
Collected small changes
 2021-06-21 12:59:16 -04:00
Axel Kohlmeyer f59273fb09
Merge pull request #2796 from macstein/mliap_so3_ver2 
Add support for SO3 descriptor to MLIAP package
 2021-06-21 11:03:11 -04:00
Axel Kohlmeyer 72221238d6
correct indentation 2021-06-21 09:45:35 -04:00
Axel Kohlmeyer 2624e3fd8f
add unit test for pair style rann 2021-06-20 22:14:06 -04:00
Axel Kohlmeyer 3a079c666c
fix bug when reading masses 2021-06-20 22:13:47 -04:00
Axel Kohlmeyer a4c8650d2a
plug memory leaks in USER-PACE 2021-06-20 21:29:49 -04:00
Axel Kohlmeyer 651772e6fa
spelling 2021-06-20 15:51:38 -04:00
Axel Kohlmeyer 0ce9d147a4
fix typo 2021-06-20 15:50:07 -04:00
Axel Kohlmeyer e8f1a7a182
silence compiler warnings 2021-06-19 21:30:22 -04:00
Axel Kohlmeyer 15033d59e6
reorder package details paragraphs, fix broken reference to plumed 2021-06-19 20:37:29 -04:00
Axel Kohlmeyer b3c3714e7d
pair style bop is not compatible with hybrid styles and multi-cutoff 2021-06-18 23:39:42 -04:00
Axel Kohlmeyer 94ff9d1796
add missing word 2021-06-18 23:39:09 -04:00
Axel Kohlmeyer eef68062dd
Merge branch 'master' of github.com:joeweaver/lammps into collected-small-changes 2021-06-18 06:53:21 -04:00
Joe Weaver 2a15276005
Fix omitted word typo 
Very minor edit. Not sure if a fork and PR is the way you'd prefer edits or if I should've just filed an issue/sent an email.
 2021-06-18 11:17:37 +01:00
Axel Kohlmeyer 6a07942428
Merge pull request #2802 from tc387/charge-regulation-update 
Added variable pH support and fixed Ewald self-energy updating
 2021-06-17 23:02:14 -04:00
Axel Kohlmeyer 396b426cd1
reformat 2021-06-17 16:30:49 -04:00
Axel Kohlmeyer af802d18d1
update gcc preset to include gfortran 2021-06-17 13:33:33 -04:00
Axel Kohlmeyer 1225dda3ad
update MathJax to version 3.2.0 2021-06-17 10:57:15 -04:00