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62ac080736
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Conjugate gradient
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2022-09-02 14:06:04 +00:00 |
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0388913241
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Automatic detection for electrode etypes
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2022-08-29 13:11:30 +02:00 |
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8edcc3381e
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Citation strings in ELECTRODE package
Cite new paper in fix electrode and its documentation. Add citation
string to kspace sytle pppm/electrode.
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2022-08-29 09:48:14 +02:00 |
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b7a491089c
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Algorithm as input keyword
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2022-07-21 11:23:13 +02:00 |
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597e3b7729
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use array output for fix electrode instead of fix_modify
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2022-07-15 10:28:35 +02:00 |
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d4ea5ca49e
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more clang-tidy fixes after re-running it with added settings
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2022-05-14 07:18:05 -04:00 |
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d0938ce398
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apply clang-format
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2022-04-29 15:13:47 -04:00 |
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eb5d867adf
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Improve erfc
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2022-04-28 13:45:57 +00:00 |
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192b22a6ce
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Set rng init for electrode/thermo
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2022-04-26 16:03:45 +02:00 |
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66b8ab9c6e
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Revamped examples
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2022-04-26 09:42:45 +02:00 |
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bc0236d869
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Bugfix tagint type for tags
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2022-04-20 18:49:55 +02:00 |
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c086664c2a
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Per-atom vector usage
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2022-04-20 16:23:44 +02:00 |
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9d1d552fde
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bugfix init_list for etypes
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2022-04-20 16:23:44 +02:00 |
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a9f5a1af51
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initialize class member pointers in initializer to null
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2022-04-10 11:13:33 -04:00 |
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a620f5bd7d
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fix pointer type bug
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2022-04-09 19:59:43 -04:00 |
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420dc969d3
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need to set buffer size based on generated output format
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2022-04-09 17:26:41 -04:00 |
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b20c98753f
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style changes
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2022-04-09 10:10:33 -04:00 |
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44ccbd2184
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use internal reader/parser classes for file reading and writing
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2022-04-09 10:10:19 -04:00 |
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06fc53ac69
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make timer output configurable and off by default
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2022-04-09 10:08:58 -04:00 |
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7673eda947
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apply clang-format
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2022-04-09 07:16:22 -04:00 |
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cab6fca22e
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update to latest upstream and modernize neighbor list request handling
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2022-04-09 07:00:39 -04:00 |
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65be564cd6
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Review akohlmey
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2022-04-05 15:35:04 +00:00 |
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4c57b8f1db
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Remove duplicate etypes setting
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2022-03-01 19:44:17 +00:00 |
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0edda42eee
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Bugfix macro inversion
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2022-03-01 17:58:56 +01:00 |
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c04f4a913f
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Thomas-Fermi
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2022-02-20 07:47:28 +00:00 |
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efa5db4c58
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ELECTRODE package
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2022-02-10 11:33:38 +01:00 |
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