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afd3f6ae7a
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Added test to set basis set parameters
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2021-04-18 15:10:55 +02:00 |
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5c285dcdb6
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Fixed distances
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2021-04-17 12:35:52 +02:00 |
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33f33fcdf3
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Auto-generate interfaces
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2021-04-16 01:09:41 +02:00 |
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ff8330f8f9
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Include lib.org
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2021-04-09 11:26:04 +02:00 |
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7397dac788
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Created HPC directory
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2021-04-02 12:05:13 +02:00 |
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fbfe558937
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Update names
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2021-04-02 12:04:24 +02:00 |
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249c145d0c
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Added tile
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2021-04-01 10:59:36 +02:00 |
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aa8a1fd3b1
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Added AO struct
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2021-04-01 01:26:07 +02:00 |
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7642d336d1
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Fixed memory leak
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2021-03-31 01:52:43 +02:00 |
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93b5e48a6b
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Memory management
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2021-03-30 22:40:56 +02:00 |
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fac7e9d74f
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Easier context
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2021-03-30 14:51:23 +02:00 |
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09c8f9700f
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Fixed const in munit and tests
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2021-03-29 01:39:12 +02:00 |
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293f0a008e
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Fixed const in munit
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2021-03-29 01:22:54 +02:00 |
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a295cfe22e
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Compliant with CERT standard
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2021-03-29 01:17:33 +02:00 |
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271c4cfe84
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Nicer bash script
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2021-03-23 22:23:49 +01:00 |
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27b9fdab22
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Fixed Makefile
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2021-03-20 16:58:48 +01:00 |
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be44127dba
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Included auto-generation of Fortran in distances
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2021-03-20 16:56:22 +01:00 |
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b1f1843e01
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Fixed bug in polynomials
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2021-03-19 23:16:30 +01:00 |
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885f7b000e
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Fixed Fortran interface
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2021-03-19 19:11:06 +01:00 |
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170fc770f5
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Fixed fortran interface
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2021-03-19 19:05:02 +01:00 |
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135c27c2ef
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Fixed fortran interface
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2021-03-19 19:02:43 +01:00 |
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ce480af775
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Added Fortran interface for qmckl_string_of_error
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2021-03-19 18:59:04 +01:00 |
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5c81cf1dee
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Added qmckl_string_of_error
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2021-03-19 18:17:01 +01:00 |
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c5bc3a29d5
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Added include directory
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2021-03-19 13:51:00 +01:00 |
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87ad36e342
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Fixing CI
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2021-03-19 13:47:50 +01:00 |
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14c216a51a
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FIxed tests
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2021-03-19 00:16:18 +01:00 |
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8c7a1df382
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All tests fixed
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2021-03-19 00:10:35 +01:00 |
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676d5867bd
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Fixed qmckl_memory
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2021-03-18 23:55:50 +01:00 |
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d10c84acbb
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Fixed context
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2021-03-18 19:12:39 +01:00 |
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1af0bf053f
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Memory checking
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2021-03-18 18:02:34 +01:00 |
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4bf71426e4
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Rewrote context
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2021-03-10 12:58:38 +01:00 |
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342c337677
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Separated org-mode files
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2021-03-09 01:16:23 +01:00 |
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8153b84c7b
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Working on configure.org
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2021-03-07 00:58:17 +01:00 |
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5f2da3e9fa
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Fixed website
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2021-03-06 23:27:48 +01:00 |
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a948aa6c4b
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Debug github
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2021-03-06 23:26:35 +01:00 |
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cb1562de19
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Debug github
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2021-03-06 23:21:10 +01:00 |
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e318c6e56e
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Debug web site
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2021-03-06 20:14:26 +01:00 |
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02163ce52c
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Fixing website
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2021-03-06 20:05:36 +01:00 |
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479a068199
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testing workflow
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2021-03-06 19:56:36 +01:00 |
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09a862aa2b
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Fixed website
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2021-03-06 19:49:55 +01:00 |
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dca597a3ab
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Fixed doc creation
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2021-03-06 19:46:27 +01:00 |
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0f15844bf3
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Fixing doc generation
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2021-03-06 19:40:01 +01:00 |
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f26785b829
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Fixing makefile
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2021-03-06 19:36:46 +01:00 |
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f03cff153e
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Fixed makefile
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2021-03-06 18:19:13 +01:00 |
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d7a922b24e
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Added rename script
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2021-03-06 14:47:11 +01:00 |
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88f1f82230
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Updated doc generation
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2021-03-06 14:46:01 +01:00 |
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fd4a50ddee
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Update README.org
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2021-03-06 14:14:48 +01:00 |
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56f5d9d56d
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Error handling
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2021-03-05 03:45:30 +01:00 |
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6f2adf2921
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qmckl_memory
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2021-02-19 01:39:42 +01:00 |
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vijay
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275e852e8b
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Merge pull request #2 from TREX-CoE/main
Main
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2021-01-08 20:40:21 +01:00 |
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