|
|
5c21fb4220
|
Fix previous commit
|
2023-06-02 19:48:41 +02:00 |
|
|
|
160d3007a1
|
Fixing #125
|
2023-06-02 19:38:07 +02:00 |
|
|
|
3b043768d8
|
Fixed tests (HDF5 instead of text)
|
2023-06-02 19:37:53 +02:00 |
|
joguenzl
|
d26d33347b
|
Merge branch 'TREX-CoE:master' into master
|
2023-06-02 15:20:45 +02:00 |
|
|
|
6a8801bd9c
|
Fix python-install
|
2023-06-02 15:14:29 +02:00 |
|
joguenzl
|
064600afcd
|
Merge branch 'TREX-CoE:master' into master
|
2023-06-02 15:12:42 +02:00 |
|
|
|
cb629ccb03
|
Fix bug in python interface for writing CI coefficients
|
2023-06-02 15:09:02 +02:00 |
|
|
|
d8a37b26bf
|
Silence dead code warnings with clang
|
2023-06-02 14:57:20 +02:00 |
|
|
|
5e87794180
|
Better search for hdf5 in python-install
|
2023-06-02 14:53:54 +02:00 |
|
|
|
7b6de725b5
|
Fixed formats in tests
|
2023-06-02 14:25:56 +02:00 |
|
|
|
9d061c6999
|
Merge pull request #122 from TREX-CoE/fix_gfortran
Fix gfortran
|
2023-06-02 14:00:12 +02:00 |
|
joguenzl
|
b2e16cea1c
|
Merge branch 'TREX-CoE:master' into master
|
2023-05-30 14:38:58 +02:00 |
|
joguenzl
|
e62dde53be
|
Expand NAO documentation
|
2023-05-30 10:24:58 +02:00 |
|
q-posev
|
836e35f8ee
|
Remove sed hacks which are no longer needed for pip install to work
|
2023-05-25 18:54:44 +02:00 |
|
q-posev
|
ec9c234add
|
Fix pip install from sdist tarball
|
2023-05-25 18:53:35 +02:00 |
|
q-posev
|
472671190c
|
Add config file for pytest
|
2023-05-25 18:52:52 +02:00 |
|
q-posev
|
326686e44c
|
Build and test Python API without HDF5 back end
|
2023-05-25 18:20:56 +02:00 |
|
q-posev
|
d1ada666c6
|
Fix bug in trexio_flush [Python API]
|
2023-05-25 18:20:00 +02:00 |
|
joguenzl
|
c5516b0afb
|
Fix upper vs. lower case
|
2023-05-25 13:01:24 +02:00 |
|
q-posev
|
ab2eee5704
|
Fix bug in tests
|
2023-05-25 12:12:53 +02:00 |
|
|
|
97b8d8db13
|
Merge branch 'master' into v2.3
|
2023-05-22 12:21:59 +02:00 |
|
|
|
7206d51760
|
Fixed tests with gfortran 4
|
2023-05-22 12:19:58 +02:00 |
|
|
|
96463a8376
|
Fixing too modern fortran test
|
2023-05-22 12:16:41 +02:00 |
|
|
|
e6b9ee62ad
|
Fixing too modern fortran test
|
2023-05-22 12:10:20 +02:00 |
|
joguenzl
|
2cb925c1f5
|
Merge branch 'master' of https://github.com/joguenzl/trexio
|
2023-05-16 14:14:55 +02:00 |
|
joguenzl
|
b7d9f32bfb
|
Change NAO 'kinetic energy' fields to 'Laplacian'
|
2023-05-16 14:13:45 +02:00 |
|
Evgeny Posenitskiy
|
b51896e885
|
Merge pull request #115 from TREX-CoE/cppcheck
Cleaning Cppcheck warnings and refactor tests
|
2023-05-14 12:42:01 +02:00 |
|
|
|
3c76adbad5
|
Improved io_dset_sparse.c test
|
2023-05-13 12:28:17 +02:00 |
|
|
|
cafed105a4
|
Multiple tests for io_dset_sparse
|
2023-05-13 12:05:56 +02:00 |
|
|
|
e226bee166
|
Merge branch 'master' into cppcheck
|
2023-05-12 19:27:00 +02:00 |
|
|
|
16b9e0bcdc
|
Merge pull request #119 from TREX-CoE/state
Improvement on state
|
2023-05-12 19:21:58 +02:00 |
|
|
|
a1ed253dc4
|
Implemented index for scalar values
|
2023-05-12 12:30:00 +02:00 |
|
|
|
efd7fab7ed
|
state_id is an index+added energy
|
2023-05-12 01:33:57 +02:00 |
|
|
|
8e48c75348
|
Fixing MacOS builds
|
2023-05-11 23:11:52 +02:00 |
|
|
|
7edde4f1fb
|
Bump to version 2.3.2 with #118
|
2023-05-11 23:08:37 +02:00 |
|
Evgeny Posenitskiy
|
b8e749e963
|
Merge pull request #118 from TREX-CoE/fix_nohdf5
Fix nohdf5
|
2023-05-10 16:21:34 +02:00 |
|
|
|
d4d6da9850
|
Fix no-HDF5
|
2023-05-10 16:02:57 +02:00 |
|
|
|
4ac80d0424
|
Improve Makefile.am
|
2023-05-10 15:53:38 +02:00 |
|
|
|
8b3d237c1f
|
Working on io_dset_sparse.c. Not finished
|
2023-05-10 15:52:50 +02:00 |
|
Evgeny Posenitskiy
|
1bd70ed002
|
[skip ci] Formatting
|
2023-05-08 16:41:40 +02:00 |
|
Evgeny Posenitskiy
|
db7311e16a
|
[skip ci] Add citations
|
2023-05-08 16:38:07 +02:00 |
|
joguenzl
|
7ed53ab71c
|
Merge branch 'TREX-CoE:master' into master
|
2023-05-08 10:42:38 +02:00 |
|
Evgeny Posenitskiy
|
0df3a70bbe
|
[wheel build] No need to build from several MacOS runners
|
2023-05-05 17:06:15 +02:00 |
|
Evgeny Posenitskiy
|
4d00c44e8e
|
[wheel build] MacOS CI fix
|
2023-05-05 16:44:07 +02:00 |
|
Evgeny Posenitskiy
|
e937d6cb1c
|
[wheel build] Fix gfortran version on macos-12
|
2023-05-05 16:25:18 +02:00 |
|
Evgeny Posenitskiy
|
59fe3de505
|
[wheel build] Fix MacOS CI, part 2
|
2023-05-05 16:21:09 +02:00 |
|
Evgeny Posenitskiy
|
742f797d1a
|
[wheel build] Fix MacOS CI
|
2023-05-05 15:54:12 +02:00 |
|
Evgeny Posenitskiy
|
55c1998ba3
|
[wheel build] Better MacOS CI and rm manylinux-2010 build (EOL)
|
2023-05-05 15:25:51 +02:00 |
|
|
|
25780f9c16
|
Merge branch 'master' into cppcheck
|
2023-05-05 13:37:58 +02:00 |
|
|
|
8eb1ac75d8
|
[wheel build] Fix single-precision in float scalars 2nd try
|
2023-05-05 13:37:44 +02:00 |
|
