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7b37f1ae17
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add extract() function to angle_fourier.cpp
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2024-09-20 19:26:25 +02:00 |
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bf9cb26afb
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add extract() function to angle_fourier.h
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2024-09-20 19:25:49 +02:00 |
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1e00249b73
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add extract() function to angle_quartic.cpp
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2024-09-20 19:25:04 +02:00 |
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df533d97cb
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add extract() function to angle_quartic.h
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2024-09-20 19:24:20 +02:00 |
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3b73f56d79
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add extract() function to angle_fourier_simple.cpp
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2024-09-20 19:22:29 +02:00 |
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9d1a0240d6
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add extract() function to angle_fourier_simple.h
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2024-09-20 19:21:32 +02:00 |
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438a8c9335
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add extract() function to angle_charmm.cpp
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2024-09-20 19:19:47 +02:00 |
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cc24f3d240
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add extract() function to angle_charmm.h
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2024-09-20 19:16:55 +02:00 |
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958f2ae58b
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add tests for library interface and python
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2024-09-20 03:57:12 -04:00 |
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e35a00258e
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add lammps_expand() to swig interface file
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2024-09-20 03:56:36 -04:00 |
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3902215018
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add lammps_expand to plugin wrapper
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2024-09-20 03:56:19 -04:00 |
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95afe40f55
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add lammps_expand() to Fortran wrapper
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2024-09-20 03:46:36 -04:00 |
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3905cfd0a6
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avoid memory leak
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2024-09-20 00:58:40 -04:00 |
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5e15eb6949
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add lammps_expand() method and make available in python
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2024-09-20 00:17:06 -04:00 |
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11838801d6
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add extract() function to angle style cosine/squared
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2024-09-19 07:21:15 -04:00 |
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6f10648d5f
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update unit test
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2024-09-19 05:03:37 -04:00 |
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586e6bb410
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must run apt-get update before installing packages to avoid failures
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2024-09-19 04:55:49 -04:00 |
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b1eefe71c7
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add extract() method to bond style harmonic/shift/cut
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2024-09-19 04:53:04 -04:00 |
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3d2a344dd5
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we no longer need to install GSL for workflows with RHEO
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2024-09-19 03:36:09 -04:00 |
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d23b8aa17f
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try to work around macOS issue
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2024-09-18 23:29:49 -04:00 |
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4eb1b1f606
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clarify docs
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2024-09-18 23:14:27 -04:00 |
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bf469b347e
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add missing override
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2024-09-18 20:51:12 -04:00 |
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42bcc43ece
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add missing line in Install.sh file
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2024-09-18 20:22:17 -04:00 |
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d909b205c7
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update docs for building the RHEO package
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2024-09-18 20:14:43 -04:00 |
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1ac9f0801c
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update build support for using LAPACK with RHEO instead of GSL
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2024-09-18 19:55:59 -04:00 |
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b16b683cb4
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replace calls to GSL with calls to LAPACK
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2024-09-18 19:26:00 -04:00 |
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9f867b5f54
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add LAPACK functions for matrix inversion via Cholesky decomposition
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2024-09-18 19:13:37 -04:00 |
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ce13d22656
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enable and apply clang-format, modernize access to list of fixes
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2024-09-18 11:33:03 -04:00 |
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575c1014d4
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bugfix in lammps-open.py unit test
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2024-09-17 22:13:07 -06:00 |
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805c2ae131
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Merge pull request #4326 from akohlmey/collected-small-changes
Collected small changes and fixes
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2024-09-17 08:48:46 -04:00 |
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6503f297d4
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support angle style hybrid with fix adapt
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2024-09-16 21:21:20 -04:00 |
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47bb1a8748
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update unit test
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2024-09-16 21:04:22 -04:00 |
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516d988deb
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update fix adapt docs
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2024-09-16 20:59:04 -04:00 |
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5d40a9640d
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add support for bond style hybrid to fix adapt
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2024-09-16 20:49:44 -04:00 |
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11365e7b2e
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add extract method to bond style harmonic/shift
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2024-09-16 20:48:41 -04:00 |
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804aa4ee85
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improve error message
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2024-09-16 20:38:50 -04:00 |
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80cd9ace57
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remove documentation check (for now)
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2024-09-16 01:07:38 -04:00 |
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4a9b7b1ba7
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fix typo
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2024-09-16 00:59:43 -04:00 |
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f8eac87724
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make programming style check and doc info check a github action
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2024-09-16 00:56:09 -04:00 |
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44d86c378b
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relax epsilon or mark unstable based on test results on non-x86 architectures
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2024-09-16 00:34:28 -04:00 |
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8c4e67c10b
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add concurrency group feature to unit test workflows, too.
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2024-09-14 06:07:07 -04:00 |
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79fbd46bd9
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try out concurrency group feature on quick regression as suggested by @junghans
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2024-09-14 06:04:35 -04:00 |
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1587473ab5
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fix comparison for missing arguments when using wildcards
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2024-09-14 05:11:51 -04:00 |
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bdca275f10
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correct indexing when filling lmp_firstneigh array
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2024-09-14 02:25:03 -04:00 |
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fe8611bfc8
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sync author info with LAMMPS home page
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2024-09-13 22:55:05 -04:00 |
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5075c7cfa1
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Update CMake
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2024-09-13 12:16:58 -06:00 |
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487f7ade68
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Update Kokkos library in LAMMPS to v4.4.1
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2024-09-13 12:14:49 -06:00 |
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3079d51eaf
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enforce that Pair::map is always initialized
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2024-09-13 05:34:40 -04:00 |
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97627bd77a
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fix indexing error
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2024-09-13 05:34:15 -04:00 |
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92bd9fc161
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fix linking a URL and fix spelling
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2024-09-13 02:20:26 -04:00 |
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