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9612208161
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Fixed actions
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2021-05-07 12:58:30 +02:00 |
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cad6fa59a9
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-05-07 12:56:22 +02:00 |
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2bb844dd59
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Added configure scripts
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2021-05-07 12:47:56 +02:00 |
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0dffa4ce4c
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Cleaned Makefile
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2021-05-04 17:10:20 +02:00 |
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27d8733656
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Merge pull request #14 from v1j4y/en-distance_vj
[WIP] electron nuclear distances
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2021-05-04 10:49:30 +02:00 |
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c2d02f755b
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Added DESTDIR in Makefile
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2021-04-30 01:55:50 +02:00 |
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58f4113a99
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Added missing css file
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2021-04-30 01:34:10 +02:00 |
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e2e46d0714
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Moved documentation in share/doc
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2021-04-30 01:26:19 +02:00 |
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vijay gopal chilkuri
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e461622868
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Went through configure. Everything looks OK. Fixed a few typos. #13
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2021-04-29 11:48:27 +05:30 |
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vijay
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afed24ff40
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Merge pull request #4 from TREX-CoE/master
Merge with main repo.
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2021-04-29 07:48:50 +02:00 |
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79c9651021
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Fix makefile
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2021-04-28 13:30:04 +02:00 |
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bc85565586
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small changes
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2021-04-28 12:08:53 +02:00 |
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f0f6ac7d85
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Added ee-distance computation
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2021-04-26 01:47:29 +02:00 |
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b56a13be66
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FIxed distcheck
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2021-04-21 13:30:02 +02:00 |
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56ba68b7f8
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Fixed text in org file
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2021-04-21 13:26:11 +02:00 |
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8882b4b3d4
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Fix htmlize
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2021-04-21 13:17:33 +02:00 |
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59d56f6b27
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Hide code in doc
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2021-04-21 13:00:24 +02:00 |
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399a632bdd
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Add doc in dist, and text doc
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2021-04-21 12:44:03 +02:00 |
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e18655b147
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Added qmckl_electron
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2021-04-21 01:56:47 +02:00 |
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03c0abbf4e
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Added gitignore
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2021-04-21 00:00:38 +02:00 |
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6d83abe736
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Added make distcheck
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2021-04-20 19:10:36 +02:00 |
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3618cde7b1
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Cleaned Makefiles
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2021-04-20 18:33:36 +02:00 |
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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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