vijay gopal chilkuri
|
c02d8871d8
|
Function to calculate rescaled distances for elec-nucl. #15
|
2021-05-26 12:52:28 +05:30 |
|
vijay gopal chilkuri
|
ef51934c7c
|
Added kappa (distance rescale factor) to electron and nucleus structs along with tests. #15
|
2021-05-26 11:59:03 +05:30 |
|
vijay gopal chilkuri
|
f416799623
|
Completed tests for qmckl_error and added expression for rescaled distances. #15
|
2021-05-26 09:36:38 +05:30 |
|
vijay gopal chilkuri
|
e3a08947bd
|
Working on rescaled distances. #15
|
2021-05-25 17:48:25 +05:30 |
|
vijay gopal chilkuri
|
8fc3aa9330
|
Added test for qmckl_set_error and qmckl_get_error. #15
|
2021-05-25 17:16:21 +05:30 |
|
vijay gopal chilkuri
|
7c7a166bb8
|
Added test for qmckl_est_error. #15
|
2021-05-25 13:34:33 +05:30 |
|
vijay gopal chilkuri
|
97e74c6c3f
|
Working on tests for QMCKL_ERROR. #15
|
2021-05-25 13:29:37 +05:30 |
|
vijay gopal chilkuri
|
9479ec51ff
|
Fixed typo in qmckl.org and added a rule to use Python3 in init.el. #15
|
2021-05-25 13:07:24 +05:30 |
|
vijay gopal chilkuri
|
42def4a977
|
Changed install instructions in README and README.md. #15
|
2021-05-25 09:00:12 +05:30 |
|
vijay gopal chilkuri
|
d87621c391
|
Revert "Changed install instructions in README and README.md. #15"
This reverts commit d450a9b77f.
|
2021-05-25 08:58:45 +05:30 |
|
vijay gopal chilkuri
|
d450a9b77f
|
Changed install instructions in README and README.md. #15
|
2021-05-25 08:56:53 +05:30 |
|
|
|
2bbef647f5
|
No bugs with Clang static analyzer
|
2021-05-19 22:49:32 +02:00 |
|
|
|
bbb6fac5db
|
Added cppcheck
|
2021-05-19 01:49:41 +02:00 |
|
|
|
16595f898b
|
Fixed Makefile
|
2021-05-19 01:35:34 +02:00 |
|
|
|
1504330500
|
Added 'N' and 'T' in coord
|
2021-05-19 00:28:56 +02:00 |
|
|
|
d78890e31b
|
Added eN distances
|
2021-05-18 12:32:28 +02:00 |
|
|
|
f2b109e14b
|
Added nucleus
|
2021-05-16 01:31:08 +02:00 |
|
|
|
0fea378698
|
Improve electron module
|
2021-05-15 23:19:13 +02:00 |
|
|
|
20a5ec4cc3
|
Fix error on MacOS
|
2021-05-13 00:02:13 +02:00 |
|
|
|
b7a0f608c8
|
removed malloc.h
|
2021-05-12 23:57:40 +02:00 |
|
|
|
e65fa310d3
|
removed malloc.h
|
2021-05-12 23:51:59 +02:00 |
|
|
|
bf11388be8
|
Remove MacOS from CI
|
2021-05-12 23:41:43 +02:00 |
|
|
|
f69897f9f6
|
Fixing MacOS
|
2021-05-12 23:39:55 +02:00 |
|
|
|
8636aaf67c
|
Fixing MacOS
|
2021-05-12 23:38:12 +02:00 |
|
|
|
808e3f1ec3
|
Fixing MacOS
|
2021-05-12 23:33:10 +02:00 |
|
|
|
6a36bd1043
|
Fixing MacOS
|
2021-05-12 23:30:46 +02:00 |
|
|
|
df329a4673
|
Fix CI
|
2021-05-12 23:23:42 +02:00 |
|
|
|
60875bf3fa
|
Fix dist
|
2021-05-12 23:18:22 +02:00 |
|
|
|
0ae0f68d01
|
Python script to build makefiles
|
2021-05-12 23:16:09 +02:00 |
|
|
|
7b7c8242bd
|
Fix CI
|
2021-05-12 13:36:25 +02:00 |
|
|
|
0fdaea77c9
|
Fix CI
|
2021-05-12 13:35:38 +02:00 |
|
|
|
ea8804ae19
|
MacOS CI
|
2021-05-12 13:33:14 +02:00 |
|
|
|
1516f06e03
|
Multi-arch CI
|
2021-05-12 13:24:35 +02:00 |
|
|
|
abb30cf8e2
|
Add css file
|
2021-05-12 02:47:55 +02:00 |
|
|
|
b437cb5ce9
|
Fix CI
|
2021-05-12 02:41:29 +02:00 |
|
|
|
d22ab667fd
|
Fix CI
|
2021-05-12 02:33:47 +02:00 |
|
|
|
c3bd5cd732
|
Fixing CI
|
2021-05-12 02:25:23 +02:00 |
|
|
|
62d04409b1
|
Cleaning
|
2021-05-12 02:20:39 +02:00 |
|
|
|
95b9d77e84
|
Workflows
|
2021-05-12 02:16:45 +02:00 |
|
|
|
5c40916bf3
|
Fixed module depend
|
2021-05-12 01:51:26 +02:00 |
|
|
|
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 |
|
