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e563eb41c1
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Remove unnecessary comments
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2022-09-06 09:08:42 -06:00 |
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341f5cf40d
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Ensure all subnets are proper dtype
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2022-09-06 08:40:43 -06:00 |
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bd7a7d4f74
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Working MD with 2 atom types
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2022-09-06 08:21:01 -06:00 |
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d5ae116a89
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Rename mliap_unifiedpy.pyx to mliap_unified_couple.pyx, fix references
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2022-09-01 02:57:48 -06:00 |
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a17e3e2350
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Add init parameters to Unified LJ example
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2022-09-01 02:43:16 -06:00 |
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eebe07ae73
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replace with symbolic links
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2022-08-20 20:12:49 -04:00 |
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d0a37644b7
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remove redundant copies of pizza.py files
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2022-08-20 20:12:31 -04:00 |
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8d6b62d936
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sync
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2022-08-20 11:14:45 -04:00 |
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7b9b056c98
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make dump.py files consistent and improve python 2/3 portability
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2022-08-18 06:34:49 -04:00 |
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0ba0a382c3
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Merge branch 'mliappy_unified' of github.com:Boogie3D/lammps into mliappy_unified
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2022-08-16 02:36:23 -06:00 |
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7a76a6ee36
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Implement python-side unified support, add example
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2022-08-16 02:35:31 -06:00 |
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06285556c9
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Move unified L-J initialization to definition
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2022-08-16 02:34:15 -06:00 |
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af5eacfe8c
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Merge branch 'lammps:develop' into mliappy_unified
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2022-08-10 21:58:37 -06:00 |
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f1cca7d37d
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Update __init__.py
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2022-08-10 12:22:29 -06:00 |
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fd2ab2a8b9
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Update __init__.py
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2022-08-08 12:08:46 -06:00 |
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953d2c738b
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Update __init__.py
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2022-08-08 11:45:43 -06:00 |
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2227de3231
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Update __init__.py
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2022-08-07 23:00:35 -06:00 |
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2d3504ff0f
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Locate correct dynamics library directories
in Anaconda Environments
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2022-08-07 22:54:59 -06:00 |
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2b126a00b1
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update Pizza.py URLs
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2022-07-29 19:23:23 -04:00 |
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f966b53bd2
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Merge branch 'lammps:develop' into mliappy_unified
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2022-07-14 02:11:45 -06:00 |
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ac615059a7
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update some linewraps for 100 col limit
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2022-06-20 18:15:02 -04:00 |
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ffc5b12c5f
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correct handling data of local computes which always needs to check rows and cols
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2022-06-20 18:10:57 -04:00 |
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deac9f05b1
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move the created wheel to the build folder at the end
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2022-06-17 08:05:28 -04:00 |
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18f9e5836b
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support installing the built wheel into virtual environment, if active
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2022-06-17 06:52:25 -04:00 |
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21b3020a97
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make the "makewheel.py" script independent from the activate_this.py script
The "activate_this.py" script only seems to be included in virtualenv,
but not venv. Now we implement its effect directly.
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2022-06-17 00:10:06 -04:00 |
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7a64d1358e
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remove unused module
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2022-06-14 10:36:11 -04:00 |
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ef48fd2d9c
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remove unused imports
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2022-06-12 23:36:43 -04:00 |
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886ad8359e
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use venv instead of virtualenv
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2022-05-28 04:45:52 -04:00 |
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1aaa9ca4ae
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Added documentation for verbose option
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2022-05-24 12:02:34 +02:00 |
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b66702c285
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Added verbose class option + removed empty output lines
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2022-05-24 11:37:44 +02:00 |
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a43b24781c
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Merge branch 'develop' into mliappy_unified
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2022-05-20 11:26:54 -06:00 |
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baa48946e5
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add comment to please CodeQL
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2022-05-18 00:56:10 -04:00 |
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168d3bdd3c
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Correctly handle the case that the YAML python module is not installed
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2022-05-14 10:15:40 -04:00 |
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3045f1d3cb
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Add pickle method to base class
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2022-05-13 14:45:44 -06:00 |
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ebbace403a
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Initial commit of mliap unified work
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2022-04-15 14:22:46 -06:00 |
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8ce2ce8fd4
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remove unused import
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2022-04-09 04:02:01 -04:00 |
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8cdce34b27
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Merge branch 'develop' into dump-style-yaml
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2022-04-08 18:42:28 -04:00 |
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fc24cf15ce
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Merge pull request #3197 from akohlmey/custom-thermo-headers
add support for custom header keywords with thermo output and dump styles
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2022-04-08 17:29:35 -04:00 |
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3970942028
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add test for yaml dump style
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2022-04-07 02:44:17 -04:00 |
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0e8e1171c6
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add unit test for yaml style thermo output and updated logfile class
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2022-04-07 02:07:05 -04:00 |
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59fa0be35f
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update for recent changes in thermo output
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2022-04-07 02:06:55 -04:00 |
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98b908387f
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add unit test for yaml style thermo output and updated logfile class
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2022-04-07 02:05:47 -04:00 |
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601bdadf44
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update for recent changes in thermo output
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2022-04-07 02:05:05 -04:00 |
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2e539918c1
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slight change in __init__.py to fix *.a bug
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2022-03-21 22:55:28 -07:00 |
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862e4ba67a
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Added different pytorch modules that allow different handling of element types and proposal for __init__.py bug fix
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2022-03-21 22:45:28 -07:00 |
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0be14d4ed8
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move basename operation from setup.py to install.py
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2022-02-27 07:02:39 -05:00 |
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7c11d1675d
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fix bug with make install
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2022-02-27 06:33:22 -05:00 |
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7fd41bea6a
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add some comments to the refactored scripts to explain technical details
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2022-02-25 20:10:13 -05:00 |
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578a7cc54c
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document and handle the case of a previous distutils installation.
in this case 'make install-python' should not continue but instead
it now aborts and asks the user to do a manual uninstall
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2022-02-25 16:10:46 -05:00 |
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511678017e
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update inline docs and add -n/--noinstall flag to skipp installation
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2022-02-25 13:44:47 -05:00 |
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