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8d6c3a7536
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Fix Markdown table in tools/tabulate/README.md
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2023-04-28 14:50:09 +10:00 |
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fc4ca0503e
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make --rdffile, --units, and --temperature required arguments
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2023-03-03 20:51:28 -05:00 |
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c3c6c5f154
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python2 compatibility (or rather scipy of python2) and avoid NaNs
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2023-03-03 20:50:56 -05:00 |
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e4b1a33ced
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Corrected error in temperature argument managment, added unit as a
command-line parameter
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2023-03-03 15:32:46 +01:00 |
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eb750f0217
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Adde temperature for BI as a command-line argument
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2023-03-03 15:22:49 +01:00 |
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4612cd94f0
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Removed bits of useless force computation.
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2023-03-03 15:12:27 +01:00 |
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67d4893f6e
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Added Warning section to pair_bi_tabulate.py file.
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2023-03-03 15:10:36 +01:00 |
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ed11cbd2c7
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Updated tools/tabulate/README.md file to include pair_bi_tabulate.py
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2023-03-03 15:04:46 +01:00 |
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f23c2494ea
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Created tool file tools/tabulate/pair_bi_tabulate.py
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2023-03-03 14:49:38 +01:00 |
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2e5bc2f6b7
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add test example for validating custom potentials
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2023-02-23 01:09:44 -05:00 |
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ec87c71064
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add documentation for fix wall/lepton, fix wall/table and WallTabulate()
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2023-02-23 00:35:25 -05:00 |
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0dcb591ee8
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add support to create tables for fix wall/table
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2023-02-22 23:31:04 -05:00 |
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32347792ad
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follow the usual convention and call dihedral angle phi
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2023-01-05 23:00:33 -05:00 |
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6ccdc8df4f
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include force function in angle table example to show the need for correct unit conversion (force is energy per radian squared)
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2023-01-05 23:00:27 -05:00 |
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18d07883c3
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python 2 compatibility
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2022-12-19 12:13:40 -05:00 |
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bc8812c391
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add one more tabulation example showing how to smoothly replace part of a function in a different potential
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2022-12-19 12:13:25 -05:00 |
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2de997b52d
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import tabulate scripts for table files
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2022-12-16 01:11:52 -05:00 |
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