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a0939c4fcc
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use new bitmap accessor function and simplify code
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2024-06-01 17:57:31 -04:00 |
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905ceb98f1
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merge in current develop
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2024-04-05 09:36:29 -06:00 |
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cd154abe73
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add "Incorrect format in ... section of data file" to Error_details and url
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2024-03-26 23:56:38 -04:00 |
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49dcefa83b
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add missing override keywords
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2024-02-06 19:36:35 -05:00 |
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dbdcfc5c97
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Merge branch 'develop' into general-triclinic
# Conflicts:
# src/atom.cpp
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2024-02-06 19:21:50 -05:00 |
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ad855ad7ea
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remove unused constants
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2024-02-05 20:26:23 -05:00 |
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7905e5d146
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Merge branch 'develop' into general-triclinic
# Conflicts:
# src/atom.cpp
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2024-01-29 21:05:21 -05:00 |
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c43b10f952
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Merge branch 'develop' into srtee_develop
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2024-01-29 17:37:54 -05:00 |
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4082ca077e
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Merge branch 'develop' into consolidate-sphere-omega-flag
# Conflicts:
# src/compute_temp_sphere.cpp
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2024-01-25 17:57:53 -05:00 |
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12422ff510
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replace defines with static constexpr declarations
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2024-01-21 15:53:35 -05:00 |
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0d8f549e33
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remove sphere_flag and replace with radius_flag and omega_flag as needed
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2024-01-19 12:50:31 -05:00 |
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8cf2705d68
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Merge branch 'develop' into general-triclinic
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2024-01-18 15:01:09 -05:00 |
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87297902a3
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Add support for "Dipoles" section in molecule file
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2024-01-16 12:04:00 -05:00 |
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99e38ba55a
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fix whitespace
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2024-01-16 23:44:00 +10:00 |
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b95706ca64
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make separate find_custom_ghost() and use four separate ghost info arrays
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2024-01-16 23:35:40 +10:00 |
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61ca9b79db
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add custom_border to Atom and AtomKokkos
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2023-12-15 11:48:46 +10:00 |
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45372937db
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loads of whitespace fixes
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2023-12-01 14:52:47 -05:00 |
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767b50e718
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Merge branch 'develop' into general-triclinic
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2023-12-01 14:13:05 -05:00 |
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dc32efe9be
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whitespace
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2023-11-23 16:19:43 -05:00 |
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961cbfbe10
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add custom atom property refs to variable syntax
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2023-11-22 22:40:58 -07:00 |
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9fae8a2c2d
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Merge branch 'develop' into general-triclinic
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2023-11-21 15:21:16 -07:00 |
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612a919e93
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more work on read_data and doc pages
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2023-11-06 16:56:33 -07:00 |
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08edd193e2
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programming style updates
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2023-10-21 14:57:26 -04:00 |
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21d3f3240e
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more work on restart support
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2023-09-16 10:09:26 -06:00 |
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c7e794146f
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initial support for write_data
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2023-09-13 10:03:05 -06:00 |
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dec245c67b
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support for other vector fields in read_data
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2023-09-13 09:29:56 -06:00 |
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d6d65f001a
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enforce atom z coords = 0.0 for 2d simulations
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2023-09-06 09:04:10 -06:00 |
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1ed8dd6906
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add general triclinic options to dump custom
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2023-09-04 15:26:55 -06:00 |
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db72d4b73a
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add general tri options to read and write data commands and Domain class
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2023-08-31 14:34:37 -06:00 |
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27aa6898f8
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modernize access for fixes and computes
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2023-07-16 20:24:22 -04:00 |
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564a8e88c1
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use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
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2023-07-11 10:31:16 -04:00 |
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a0461d29dd
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Update atom.cpp
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2023-05-31 17:04:49 -04:00 |
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088d870e20
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check remaining per-atom initializations
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2023-05-30 17:17:54 -04:00 |
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c934208a4a
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only update ivector if it still exists
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2023-05-28 14:07:25 -04:00 |
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8414d23c2b
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use symbolic constants
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2023-05-12 18:04:37 -04:00 |
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a4d56b56ab
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Fix bug in atom sorting with triclinic boxes
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2023-04-27 10:27:38 -06:00 |
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3e05efa1f3
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must initialize vest_temp to null to avoid segfaults
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2023-04-21 18:13:18 -04:00 |
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cbcba31d47
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Fix the typestr replacement with arg issue
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2023-03-27 19:23:29 -07:00 |
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5074d589fe
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delete created typestr
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2023-03-25 08:25:56 -07:00 |
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b41d826e0a
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Merge branch 'develop' into gran-temp
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2023-03-16 17:44:36 -04:00 |
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0b5acdca51
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convert hard error about invalid atom masses from EAM potentials to warning
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2023-02-26 13:47:11 -05:00 |
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64b5ad8966
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Merge branch 'develop' into amoeba-gpu
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2023-01-24 20:22:59 -05:00 |
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27da716852
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getting out of the insurance business :-)
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2023-01-23 16:45:41 -05:00 |
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694b1b5748
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remove Fortran library based MESONT styles and the library itself
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2023-01-20 19:12:42 -05:00 |
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67574601ed
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Cleaned up commented-out and debugging stuffs, removed irrelevant changes to lj/cut/dipole/cut, reverted unwanted changes in the PPPMGPU destructor, fixed unresolved conflicts in tinker.py, updated the userbinsize==0 case in atom.cpp and using Force::pair_match() as suggested. Internal timing stuffs need work.
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2023-01-15 15:41:54 -06:00 |
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212da7f109
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Merge branch 'develop' into amoeba-gpu
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2023-01-14 18:36:26 -06:00 |
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f175a15627
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Merge branch 'develop' into gran-temp
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2023-01-10 09:58:50 -07:00 |
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652c237b5e
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Merge branch 'upstream' into dielectric-updates
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2022-12-25 15:13:46 -06:00 |
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8af77c690c
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Merge branch 'develop' into amoeba-gpu
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2022-12-14 13:16:41 -06:00 |
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86c2ae6dab
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Switched to using q_scaled, keeping q as the real, unscaled charges
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2022-12-09 23:34:49 -06:00 |
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