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f9219ad204
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Added fortran interfaces
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2021-07-04 15:19:57 +02:00 |
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04ed140e85
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Added missing Fortran interfaces
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2021-06-27 15:48:46 +02:00 |
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f005f587e7
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Error in FOrtran interface fixed
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2021-06-25 17:37:45 +02:00 |
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vijay gopal chilkuri
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931d364b1d
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Jastrow specific test b2.h header added. #22
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2021-06-25 11:54:53 +05:30 |
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vijay gopal chilkuri
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32c0e7c723
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Added function to compute asymmetric factor. #22
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2021-06-25 08:54:50 +05:30 |
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vijay gopal chilkuri
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7bac20bfae
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Check if electron is provided in provide shell vgl.
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2021-06-25 07:48:54 +05:30 |
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vijay gopal chilkuri
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97ad53fd76
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Added public get and set functions. #22
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2021-06-25 07:48:08 +05:30 |
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vijay gopal chilkuri
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01516c84c5
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Added checking providers for electron and nucleus distance. #22
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2021-06-24 17:32:42 +05:30 |
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vijay gopal chilkuri
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de65455eee
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moved the provided function. #22
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2021-06-24 17:26:24 +05:30 |
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vijay gopal chilkuri
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06ad700b29
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Started work on finalizing Jastrow. #22
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2021-06-24 17:09:39 +05:30 |
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vijay gopal chilkuri
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d487b5365f
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Implemented setters and getters. #22
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2021-06-24 17:05:16 +05:30 |
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vijay
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88977ea349
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Merge branch 'master' into jastrow_vj
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2021-06-24 14:46:47 +05:30 |
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vijay gopal chilkuri
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04de6a5b52
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Fixed typos and bugs. #22
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2021-06-24 14:44:43 +05:30 |
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vijay gopal chilkuri
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c945514e56
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Added all the required tables and data for Jastrow. #22
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2021-06-24 14:42:33 +05:30 |
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bd86faf1a6
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-06-24 00:18:24 +02:00 |
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616815b9b4
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comment
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2021-06-24 00:18:19 +02:00 |
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2627368c54
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Added Fortran interfaces
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2021-06-23 23:58:28 +02:00 |
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vijay gopal chilkuri
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7593bf7436
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Added jastrow header to context. #22
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2021-06-23 17:56:01 +05:30 |
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vijay gopal chilkuri
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5461d75161
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Added jastrow context. #22
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2021-06-23 17:27:01 +05:30 |
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vijay gopal chilkuri
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25b30382dc
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Modified library function. #20
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2021-06-23 15:08:38 +05:30 |
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vijay gopal chilkuri
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b63f28ee72
|
Working on context.
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2021-06-23 14:25:59 +05:30 |
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vijay gopal chilkuri
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fe0d51b968
|
Started working on Jastrow. #20
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2021-06-23 12:18:43 +05:30 |
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vijay gopal chilkuri
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a0087ee4f2
|
Merge branch 'rescaled_deriv_vj' into chameleon_build_vj
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2021-06-23 11:31:07 +05:30 |
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vijay gopal chilkuri
|
5a9f6da803
|
Renamed nucleus_kappa to rescale_factor_kappa after merge. #17
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2021-06-23 11:22:02 +05:30 |
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vijay
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4c3479d1bd
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Merge branch 'master' into rescaled_deriv_vj
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2021-06-23 06:10:50 +05:30 |
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6b2c188475
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Computation of shells
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2021-06-22 23:33:09 +02:00 |
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f8cb4d5ec4
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Merge branch 'master' into rescaled_deriv_vj
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2021-06-22 22:45:13 +02:00 |
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vijay gopal chilkuri
|
2ef767faaf
|
Fixed format in context definition for electrons. #17
|
2021-06-22 21:05:18 +05:30 |
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vijay gopal chilkuri
|
4d7e334da7
|
Fixed format in context definition for electrons. #20
|
2021-06-22 21:03:39 +05:30 |
|
vijay gopal chilkuri
|
1bbded3153
|
Added doc for en distances. #17
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2021-06-22 18:28:42 +05:30 |
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vijay gopal chilkuri
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fc8cb4a5a8
|
Added proper tests for ee and en rescaled distances. #17
|
2021-06-22 18:26:05 +05:30 |
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0db9c6009d
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Ideas for improvement
|
2021-06-14 12:53:38 +02:00 |
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4bcb9b980c
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Implemented AO primitives
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2021-06-10 23:54:39 +02:00 |
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4ae5517641
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Working on AOs
|
2021-06-10 00:10:19 +02:00 |
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8090edc771
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Fix AO tests
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2021-06-03 22:34:23 +02:00 |
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58cd3f009d
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Added test data for ch3clbrf
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2021-06-03 18:26:00 +02:00 |
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d88ade486b
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Clean cppcheck
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2021-06-03 01:48:26 +02:00 |
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36293d892e
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Clean configure
|
2021-06-03 01:32:50 +02:00 |
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vijay gopal chilkuri
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45670c83d6
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Improved doc. #17
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2021-06-01 13:45:09 +05:30 |
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vijay gopal chilkuri
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e802e8d8f2
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Added en_distance_rescaled derivatives vs e. #17
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2021-06-01 13:43:13 +05:30 |
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vijay gopal chilkuri
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b2995f3073
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Fixed typo in org block header. #17
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2021-06-01 13:27:38 +05:30 |
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vijay gopal chilkuri
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cb70c1f568
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Created a function to provide the derivative functions along with Doc. #17
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2021-06-01 13:01:14 +05:30 |
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vijay gopal chilkuri
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55d749f5c6
|
First a function to take the derivative vs e coords. #17
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2021-06-01 13:00:26 +05:30 |
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vijay gopal chilkuri
|
59f284d765
|
Added variables and doc for derivatives of ee_distance_rescaled. #17
|
2021-06-01 10:31:26 +05:30 |
|
vijay gopal chilkuri
|
86634c373e
|
Changed doc for rescaled distances. #15
|
2021-05-26 14:22:52 +05:30 |
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vijay gopal chilkuri
|
7924600602
|
Extended error arg list to 20 and restored nuclear charge test. #15
|
2021-05-26 14:21:11 +05:30 |
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vijay gopal chilkuri
|
1208ddd73b
|
Added checks for LDB and LDC in qmckl_distance. #15
|
2021-05-26 14:08:09 +05:30 |
|
vijay gopal chilkuri
|
43197f390a
|
Changed variable kappa etc to rescaled_factor_kappa. #15
|
2021-05-26 13:32:48 +05:30 |
|
vijay gopal chilkuri
|
2e955f230d
|
Fixed distances_rescaled. #15
|
2021-05-26 13:19:31 +05:30 |
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vijay gopal chilkuri
|
7f9117434d
|
Finished adding all rescaled distances. Need to add tests. #15
|
2021-05-26 13:03:54 +05:30 |
|
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 |
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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 |
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vijay gopal chilkuri
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97e74c6c3f
|
Working on tests for QMCKL_ERROR. #15
|
2021-05-25 13:29:37 +05:30 |
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vijay gopal chilkuri
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9479ec51ff
|
Fixed typo in qmckl.org and added a rule to use Python3 in init.el. #15
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2021-05-25 13:07:24 +05:30 |
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2bbef647f5
|
No bugs with Clang static analyzer
|
2021-05-19 22:49:32 +02:00 |
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bbb6fac5db
|
Added cppcheck
|
2021-05-19 01:49:41 +02:00 |
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16595f898b
|
Fixed Makefile
|
2021-05-19 01:35:34 +02:00 |
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1504330500
|
Added 'N' and 'T' in coord
|
2021-05-19 00:28:56 +02:00 |
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d78890e31b
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Added eN distances
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2021-05-18 12:32:28 +02:00 |
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f2b109e14b
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Added nucleus
|
2021-05-16 01:31:08 +02:00 |
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0fea378698
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Improve electron module
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2021-05-15 23:19:13 +02:00 |
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b7a0f608c8
|
removed malloc.h
|
2021-05-12 23:57:40 +02:00 |
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e65fa310d3
|
removed malloc.h
|
2021-05-12 23:51:59 +02:00 |
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5c40916bf3
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Fixed module depend
|
2021-05-12 01:51:26 +02:00 |
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4adcfa1df4
|
Complete build OK
|
2021-05-12 00:22:51 +02:00 |
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ee9e3c5b55
|
Removed need for munit
|
2021-05-11 16:47:22 +02:00 |
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d4711206f0
|
Introduced qmckl.h in org files
|
2021-05-11 13:57:23 +02:00 |
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90474fee2d
|
parallel tangle OK
|
2021-05-11 12:34:12 +02:00 |
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c61556ef77
|
Working on automake
|
2021-05-11 11:45:49 +02:00 |
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