fb43088c52
Handle output of ao_basis_type as a string
2022-05-05 10:04:46 +02:00
6b81f7965c
Fix naming issue
2022-05-04 17:32:43 +02:00
0e3c325cce
Fix compilation issues for non-standard prefix
2022-05-04 17:26:38 +02:00
7651d19f22
Out of source build of python
2022-05-04 16:41:16 +02:00
c531feeb54
Fix CI
2022-05-04 15:51:40 +02:00
c69513cdc5
Fix Makefile
2022-05-04 15:43:50 +02:00
9c38d7914c
Fix CI
2022-05-04 15:29:35 +02:00
de443ff30b
Add CI for Python API
2022-05-04 15:14:16 +02:00
a733990fb4
Disable multi-threading via GIL
2022-05-04 15:07:41 +02:00
c9450bb1a7
Rename the imported functions and get rid of Python package for now
2022-05-04 15:06:37 +02:00
04367c1824
More Python-ic error handling
2022-05-04 11:47:30 +02:00
abc7e8e11d
Add exit codes to the Python API
2022-05-04 10:54:51 +02:00
4edc59b6ee
Merge pull request #80 from q-posev/add-python-api
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Add python API (pyqmckl)
2022-05-03 17:02:11 +02:00
0ea5405004
Add SWIG and pyqmckl ingredients for Autotools
2022-05-03 16:48:27 +02:00
5bca219c1b
Add dummy error handling on the SWIG side
2022-05-03 16:16:56 +02:00
1be899d0c5
Add comments
2022-05-03 15:14:12 +02:00
a68b66e142
Separate installation and build scripts
2022-05-03 15:09:49 +02:00
3b7b96d451
Read the version string from the _version.py file
2022-05-03 15:07:38 +02:00
a3b3323783
Local pip install works
2022-05-03 13:44:44 +02:00
a2f400fce0
Reorganize
2022-05-03 13:34:38 +02:00
111af81a1d
Ported bench_mos code to Python
2022-05-02 17:52:11 +02:00
b8c12c4bc7
Remove generated file from Git
2022-05-02 17:51:41 +02:00
bfbdfa3b76
Merge branch 'master' into add-python-api
2022-05-02 17:11:11 +02:00
3fa5f9a34b
[WIP] Add tests
2022-05-02 16:46:34 +02:00
c73a2aff3c
Fix missing LDFLAGS
2022-05-02 16:38:40 +02:00
4367d03353
Fix typos in function names
2022-05-02 16:37:15 +02:00
ec98c3f19f
Handle some strings
2022-05-02 16:36:34 +02:00
b34532d7d9
Comment debug prints
2022-05-02 16:36:22 +02:00
faecae6aa8
First working prototype (manual installation)
2022-05-02 16:14:18 +02:00
036fcc6fda
First commit
2022-05-02 13:39:22 +02:00
5c5c13f5b3
Fix previous commit
2022-04-20 16:11:06 +02:00
e995d81b7e
Add Fortran interfaces in MOs
2022-04-20 15:56:10 +02:00
bac1eb33f0
Fixed configure for Nvidian compilers
2022-04-04 12:11:26 +02:00
91811079d3
Fixed bugs. Travis OK.
2022-03-28 18:29:29 +02:00
b9cd2ed1ab
Fix type error
2022-03-28 18:26:20 +02:00
bab87884cd
Accelerated HPC AO->MO transformation
2022-03-28 17:58:03 +02:00
1b0bfd40be
HPC version of AO->MO transformation
2022-03-28 17:37:50 +02:00
9b1f648437
Accelerated AO->MO transformation
2022-03-28 16:53:36 +02:00
5ecb1d6326
Faster AOs
2022-03-21 18:32:39 +01:00
9124c9209a
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-03-11 13:16:48 +01:00
7585e1a1c8
Merge pull request #69 from TREX-CoE/add-find-qmckl-cmake
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Add FindQMCKL module for CMake
2022-03-07 23:21:21 +01:00
Evgeny Posenitskiy
aa3af91fea
Merge branch 'master' into add-find-qmckl-cmake
2022-03-07 18:58:18 +01:00
f85c52f3f8
Add linking instructions to README
2022-03-04 11:29:56 +01:00
11cb1de4a5
Create FindQMCKL module
2022-03-04 11:27:59 +01:00
Evgeny Posenitskiy
370a12803a
Fix test-build GitHub Action ( #67 )
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* Fix bugs in the .yml file
* Fix test step in the GitHub CI
When using out of source build all `make` rules should be executed in the corresponding directory (e.g. `_build`)
* Add CI step to test TREXIO on MacOS
* Explicitly provide gcc-10 and gfortran-10 to configure
2022-03-02 09:13:50 +01:00
5b6f530255
Fix debug build
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Added missing preprocessor wrapper
2022-03-01 14:17:38 +01:00
7628b61742
Merge pull request #68 from TREX-CoE/fix-build
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Fix broken build
2022-02-28 23:56:41 +01:00
8b7b56b57b
Fix broken build
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Recent HPC-related additions break the current build (make) process. This is because the HPC-related functions are not wrapped in the preprocessor ifdef statement.
2022-02-28 22:28:11 +01:00
22cd823edf
Working on generalized contractions
2022-02-27 23:31:52 +01:00
26fe759209
Added examples.org
2022-02-27 12:35:58 +01:00
