|
4adcfa1df4
|
Complete build OK
|
2021-05-12 00:22:51 +02:00 |
|
|
0ee57d06e0
|
Working on documentation
|
2021-05-11 17:03:13 +02:00 |
|
|
ee9e3c5b55
|
Removed need for munit
|
2021-05-11 16:47:22 +02:00 |
|
|
d4711206f0
|
Introduced qmckl.h in org files
|
2021-05-11 13:57:23 +02:00 |
|
|
a4e49f4939
|
Added tests
|
2021-05-11 12:56:41 +02:00 |
|
|
90474fee2d
|
parallel tangle OK
|
2021-05-11 12:34:12 +02:00 |
|
|
c61556ef77
|
Working on automake
|
2021-05-11 11:45:49 +02:00 |
|
|
18ef3a02b8
|
Automake working
|
2021-05-10 23:56:26 +02:00 |
|
|
0cb247e682
|
Fixing distcheck
|
2021-05-10 10:55:22 +02:00 |
|
|
f524eeb22c
|
config.h fixed
|
2021-05-10 10:41:59 +02:00 |
|
|
8b9b671c84
|
Improve build system
|
2021-05-10 10:05:50 +02:00 |
|
|
66d606ff1e
|
-DHAVE_CONFIG_H
|
2021-05-09 02:12:38 +02:00 |
|
|
e2ee986032
|
Added VPATH
|
2021-05-09 01:27:07 +02:00 |
|
|
8479039078
|
Fixed -Werror in gfortran
|
2021-05-09 01:07:17 +02:00 |
|
|
c6388867a6
|
Add --without-munit
|
2021-05-07 13:16:46 +02:00 |
|
|
a84fca166d
|
Fixed actions
|
2021-05-07 13:02:16 +02:00 |
|
|
9612208161
|
Fixed actions
|
2021-05-07 12:58:30 +02:00 |
|
|
cad6fa59a9
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2021-05-07 12:56:22 +02:00 |
|
|
2bb844dd59
|
Added configure scripts
|
2021-05-07 12:47:56 +02:00 |
|
|
0dffa4ce4c
|
Cleaned Makefile
|
2021-05-04 17:10:20 +02:00 |
|
|
27d8733656
|
Merge pull request #14 from v1j4y/en-distance_vj
[WIP] electron nuclear distances
|
2021-05-04 10:49:30 +02:00 |
|
|
c2d02f755b
|
Added DESTDIR in Makefile
|
2021-04-30 01:55:50 +02:00 |
|
|
58f4113a99
|
Added missing css file
|
2021-04-30 01:34:10 +02:00 |
|
|
e2e46d0714
|
Moved documentation in share/doc
|
2021-04-30 01:26:19 +02:00 |
|
vijay gopal chilkuri
|
e461622868
|
Went through configure. Everything looks OK. Fixed a few typos. #13
|
2021-04-29 11:48:27 +05:30 |
|
vijay
|
afed24ff40
|
Merge pull request #4 from TREX-CoE/master
Merge with main repo.
|
2021-04-29 07:48:50 +02:00 |
|
|
79c9651021
|
Fix makefile
|
2021-04-28 13:30:04 +02:00 |
|
|
bc85565586
|
small changes
|
2021-04-28 12:08:53 +02:00 |
|
|
f0f6ac7d85
|
Added ee-distance computation
|
2021-04-26 01:47:29 +02:00 |
|
|
b56a13be66
|
FIxed distcheck
|
2021-04-21 13:30:02 +02:00 |
|
|
56ba68b7f8
|
Fixed text in org file
|
2021-04-21 13:26:11 +02:00 |
|
|
8882b4b3d4
|
Fix htmlize
|
2021-04-21 13:17:33 +02:00 |
|
|
59d56f6b27
|
Hide code in doc
|
2021-04-21 13:00:24 +02:00 |
|
|
399a632bdd
|
Add doc in dist, and text doc
|
2021-04-21 12:44:03 +02:00 |
|
|
e18655b147
|
Added qmckl_electron
|
2021-04-21 01:56:47 +02:00 |
|
|
03c0abbf4e
|
Added gitignore
|
2021-04-21 00:00:38 +02:00 |
|
|
6d83abe736
|
Added make distcheck
|
2021-04-20 19:10:36 +02:00 |
|
|
3618cde7b1
|
Cleaned Makefiles
|
2021-04-20 18:33:36 +02:00 |
|
|
afd3f6ae7a
|
Added test to set basis set parameters
|
2021-04-18 15:10:55 +02:00 |
|
|
5c285dcdb6
|
Fixed distances
|
2021-04-17 12:35:52 +02:00 |
|
|
33f33fcdf3
|
Auto-generate interfaces
|
2021-04-16 01:09:41 +02:00 |
|
|
ff8330f8f9
|
Include lib.org
|
2021-04-09 11:26:04 +02:00 |
|
|
7397dac788
|
Created HPC directory
|
2021-04-02 12:05:13 +02:00 |
|
|
fbfe558937
|
Update names
|
2021-04-02 12:04:24 +02:00 |
|
|
249c145d0c
|
Added tile
|
2021-04-01 10:59:36 +02:00 |
|
|
aa8a1fd3b1
|
Added AO struct
|
2021-04-01 01:26:07 +02:00 |
|
|
7642d336d1
|
Fixed memory leak
|
2021-03-31 01:52:43 +02:00 |
|
|
93b5e48a6b
|
Memory management
|
2021-03-30 22:40:56 +02:00 |
|
|
fac7e9d74f
|
Easier context
|
2021-03-30 14:51:23 +02:00 |
|
|
09c8f9700f
|
Fixed const in munit and tests
|
2021-03-29 01:39:12 +02:00 |
|