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b774464156
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whitespace
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2022-03-16 12:55:25 -04:00 |
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0fd02ffd10
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Merge pull request #3153 from aliehlen/log-pizza-updates
Log pizza updates
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2022-03-16 11:50:31 -04:00 |
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7a32832b88
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bug fixes
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2022-03-15 09:35:42 -06:00 |
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1dda3055c2
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enable tinker2lmp.py to generate bitorsions
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2022-03-14 14:31:03 -06:00 |
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7343f6e5b8
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writing column names is optional
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2022-03-10 15:23:21 -06:00 |
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bbe065e649
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initial version of fix pitorsion
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2022-03-09 15:37:19 -07:00 |
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844ea0ab8e
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UB testing
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2022-03-08 15:37:16 -07:00 |
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64becd5642
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move UB bonds to angle amoeba
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2022-03-08 13:28:11 -07:00 |
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7087dfc019
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bug fix for enumerating Urey-Bradley bonds
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2022-03-07 11:02:44 -07:00 |
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60b7da84db
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add comment of something to check
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2022-03-04 13:56:55 -07:00 |
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85d4312703
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add pitorsions to tinker2lmp.py
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2022-03-04 13:52:04 -07:00 |
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1f456a447c
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add support for Urey-Bradley H-H bonds
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2022-03-03 09:23:33 -07:00 |
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3e01fa49dd
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emulate using '-i' command line flag
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2022-02-25 18:34:45 -05:00 |
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257805d325
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make prompt name consistent
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2022-02-25 09:32:41 -05:00 |
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59e2b819e0
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need python3-venv package for updated make install-python
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2022-02-25 08:44:15 -05:00 |
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2d7375798f
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more python 3 compatibility
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2022-02-23 13:27:33 -05:00 |
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5594868ef2
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retain compatibility with python2
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2022-02-23 10:18:02 -05:00 |
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035a16d6d8
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remove interactive mode for log plotting
this doesn't work in linux
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2022-02-22 10:51:58 -06:00 |
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7d8f7855d5
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add writing column names in logfile
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2022-02-22 10:51:58 -06:00 |
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5c297fa4d1
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update log pizza.py files to python 3
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2022-02-22 10:51:58 -06:00 |
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e3222a4bd0
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Merge pull request #3126 from Bibobu/EAM_alloy_python_script
Added Python version of Zhou04_create_v2.f in eam_database
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2022-02-14 19:48:51 -05:00 |
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9a200c9b79
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small tweaks
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2022-02-14 18:07:29 -05:00 |
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c46dd3675a
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add Cr parameters to python database file
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2022-02-14 18:06:48 -05:00 |
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b0c0251154
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delete unwanted files
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2022-02-14 18:06:24 -05:00 |
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c65dbd338b
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change create_eam.py so it can be called as a function from another script
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2022-02-14 17:44:33 -05:00 |
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8431d72d75
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Added a test directory to tools/eam_database
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2022-02-14 21:29:51 +01:00 |
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3bc91386a0
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apply include statement updates suggested by running IWYU
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2022-02-13 19:39:15 -05:00 |
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4343e8194c
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update README file
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2022-02-12 10:20:49 -05:00 |
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096ea21dd9
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correct potential file output header (must have 3 comment lines)
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2022-02-12 10:14:09 -05:00 |
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8808b11d26
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must write out 3 lines of comment in fortran code. sync output style with python
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2022-02-12 10:04:24 -05:00 |
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2fdadcfeb6
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include UNITS: metadata tag
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2022-02-12 10:01:20 -05:00 |
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0113346e54
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apply some pylint recommendations
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2022-02-12 10:01:01 -05:00 |
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3cca41b72e
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print help without arguments. clarify help message and argument names text
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2022-02-12 09:38:05 -05:00 |
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69d3b1ebf3
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output files are now named .eam.alloy
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2022-02-12 09:37:23 -05:00 |
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0f5fbf1c42
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update citation info format
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2022-02-12 09:36:53 -05:00 |
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06d4bb3faf
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set date dynamically
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2022-02-12 09:33:37 -05:00 |
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e9b11e3673
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Added Python version of Zhou04_create_v2.f: create_eam.py and eamDatabase.py in tools/eam_database
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2022-02-12 12:42:54 +01:00 |
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60d03f34cc
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update create.f with changes from NIST database
also add parameters for Cr and document in README file and change
the code to create output files with .eam.alloy extension
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2022-02-10 14:41:25 -05:00 |
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ea0f31c997
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Update SWIG library interface
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2022-02-04 17:43:17 -05:00 |
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c9de8fca1d
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silence compiler warnings
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2022-01-29 17:07:00 -05:00 |
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698256f4fe
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update fedora singularity image to Fedora 35
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2022-01-12 08:17:54 -05:00 |
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c479d78854
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add stretch-bend cross term
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2021-12-15 16:34:28 -07:00 |
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161fdec540
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add improper amoeba class
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2021-12-10 12:52:11 -07:00 |
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c03cdfdf60
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Add libyaml-cpp dev package
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2021-12-01 14:00:08 -05:00 |
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195455faa8
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Update GPU and NVIDIA container definitions
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2021-12-01 13:48:54 -05:00 |
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e75312ddf6
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Update ROCm containers to v4.5.0
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2021-12-01 13:24:07 -05:00 |
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ff919af3ef
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Update container bundled PLUMED to v2.7.3
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2021-12-01 11:39:05 -05:00 |
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e0770a2ac0
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Add Ubuntu 20.04 OneAPI container definition
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2021-12-01 10:41:01 -05:00 |
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229ce0a61b
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Merge pull request #3027 from yihengwuKP/fix-reorder-remd
Fix the indent and ot bugs in reorder_remd_traj.py
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2021-11-17 14:11:12 -05:00 |
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1c1cd60baf
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Fix the indent and ot bugs in reorder_remd_traj.py
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2021-11-15 18:21:17 -06:00 |
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