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76c00fe2ed
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fix MPI issue in PySCF wrapper
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2023-02-15 12:14:38 -07:00 |
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4bf9024c17
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tweak comments
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2023-02-13 16:27:37 -07:00 |
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f06d783497
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add mc_active to header
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2023-02-13 11:38:24 -07:00 |
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04c22e86cd
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disable PySCF support for independent MDI coupling for now
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2023-02-13 11:16:56 -07:00 |
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f1fde259e7
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make new/incremental quantum trigger more robust, including fix GCMC and atom/swap
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2023-02-13 11:10:50 -07:00 |
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4f4a67fb45
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make fix md/qm more robust
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2023-02-10 12:38:55 -07:00 |
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32186b98f5
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more debugging
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2023-02-09 14:05:47 -07:00 |
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b4b3d47783
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variable substitution memory leak
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2023-02-09 11:14:16 -07:00 |
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f9be11ac8a
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enable variables in MDI commands
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2023-02-08 16:10:45 -07:00 |
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618e766d5f
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organize NWChem examples
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2023-02-08 16:06:45 -07:00 |
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2cd32d7e76
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clean up
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2023-02-08 12:54:34 -07:00 |
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10b20ec647
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more examples in QUANTUM/LATTE
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2023-02-08 12:48:50 -07:00 |
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3419bfa3f2
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LATTE examples dir
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2023-02-07 15:21:43 -07:00 |
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c60fd6f89d
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more debugging and examples with NWChem
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2023-02-06 18:06:04 -07:00 |
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08b9af89bb
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more work with NWChem
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2023-02-06 14:46:40 -07:00 |
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b7ed8828e7
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start adding QE support to exampes/QUANTUM
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2023-02-03 18:14:50 -07:00 |
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c45b9a5301
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more debugging
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2023-02-03 15:20:18 -07:00 |
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fd1823a890
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more debugging
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2023-02-03 08:00:58 -07:00 |
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751e33c70e
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more LATTE refactoring and debugging
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2023-02-02 18:16:45 -07:00 |
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12079c32de
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Merge branch 'develop' into fix-mdi-qmmm
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2023-02-02 13:10:55 -07:00 |
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11871ceb2e
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Merge pull request #3620 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2023-02-02 14:37:39 -05:00 |
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c9b23b8a03
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Remove this->
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2023-02-02 10:25:31 -07:00 |
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3d3bd0d7f2
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Merge branch 'develop' into collected-small-fixes
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2023-02-02 02:40:50 -05:00 |
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b3262684af
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more LATTE debugging
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2023-02-01 17:15:25 -07:00 |
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c53ea66f39
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debgging for LATTE
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2023-02-01 14:20:27 -07:00 |
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b8b5e385b6
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Merge pull request #3630 from akohlmey/download-fallback
Fallback URLs for downloading external libraries
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2023-02-01 14:40:13 -05:00 |
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090e61f0ec
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more debugging
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2023-02-01 11:31:15 -07:00 |
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a81e6693cd
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more work on LATTE interface
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2023-02-01 10:53:08 -07:00 |
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89b37c51df
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implement download fallback for traditional make build
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2023-02-01 06:47:25 -05:00 |
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dade985558
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skip tests for lepton pair styles with INTEL package
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2023-01-31 23:17:50 -05:00 |
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6776c4215d
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add support for building a static lammps-shell executable with Linux/MUSL
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2023-01-31 22:24:02 -05:00 |
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957f98ddb7
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Merge branch 'develop' into collected-small-fixes
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2023-01-31 20:42:05 -05:00 |
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454c77e874
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Merge pull request #3621 from lammps/small_bugfixes
Small bugfixes for KOKKOS
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2023-01-31 20:20:05 -05:00 |
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0e4f917847
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Merge pull request #3629 from yury-lysogorskiy/bugfix/kokkos-gpu-compilation
BUGFIX: update ML_PACE library version
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2023-01-31 18:59:24 -05:00 |
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2b5ef8d93e
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add plugin input script
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2023-01-31 16:04:59 -07:00 |
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018a815398
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start work on LATTE wrapper
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2023-01-31 16:02:55 -07:00 |
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5d16bea899
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implement download fallback URLs pointing to download.lammps.org for CMake
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2023-01-31 16:35:06 -05:00 |
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7c9068c34a
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correct nonPBC vs PBC calls to PySCF
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2023-01-31 13:31:42 -07:00 |
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83b578f604
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BUGFIX: update ML_PACE library version (that fix compilation issue with nvcc)
extra update doc/src/pair_pace.rst
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2023-01-31 21:08:32 +01:00 |
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b4ac95b225
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add support for NWChem in examples/QUANTUM
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2023-01-31 12:40:54 -07:00 |
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dc5980ab7e
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coments
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2023-01-31 08:04:25 -07:00 |
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be22256765
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edits
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2023-01-31 07:44:23 -07:00 |
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e7bcdc63e5
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add instructions for running 2-water QMMM PySCF problem
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2023-01-31 07:43:20 -07:00 |
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6b44d93eac
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port triclinic region vs box check from fix gcmc to fix widom
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2023-01-31 09:08:58 -05:00 |
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daf23068df
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update n2p2 lib version for traditional make, too.
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2023-01-31 07:40:13 -05:00 |
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e5d921585b
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cosmetic/whitespace
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2023-01-31 06:49:21 -05:00 |
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6bf5fc734e
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revert MD5 hash to current value after GitHub reversed its change
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2023-01-31 06:40:15 -05:00 |
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e5615f2579
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Fix bug in ReaxFF with pair hybrid
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2023-01-30 17:20:23 -07:00 |
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0870bc3046
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Allow neighbor class to set newton flag in Kokkos neigh list
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2023-01-30 16:14:39 -07:00 |
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3b2647917f
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add PySCF to renamed examples/QUANTUM dir
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2023-01-30 15:45:07 -07:00 |
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