trexio

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0.1_alpha

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v1.0

v1.1.0

v2.0

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v2.2.1

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v2.3.0

v2.3.1

v2.3.2

v2.4.2

v2.5.0

ec9c234add

Fix pip install from sdist tarball q-posev 2023-05-25 18:53:35 +02:00
472671190c

Add config file for pytest q-posev 2023-05-25 18:52:52 +02:00
326686e44c

Build and test Python API without HDF5 back end q-posev 2023-05-25 18:20:56 +02:00
d1ada666c6

Fix bug in trexio_flush [Python API] q-posev 2023-05-25 18:20:00 +02:00
c5516b0afb Fix upper vs. lower case joguenzl 2023-05-25 13:01:24 +02:00
ab2eee5704

Fix bug in tests q-posev 2023-05-25 12:12:53 +02:00
97b8d8db13

Merge branch 'master' into v2.3 Anthony Scemama 2023-05-22 12:21:59 +02:00
7206d51760 Fixed tests with gfortran 4 Anthony Scemama 2023-05-22 12:19:58 +02:00
96463a8376 Fixing too modern fortran test Anthony Scemama 2023-05-22 12:10:20 +02:00
0742a30ae3 Deploying to gh-pages from @ TREX-CoE/trexio@e6b9ee62ad 🚀 scemama 2023-05-22 10:11:56 +00:00
e6b9ee62ad Fixing too modern fortran test Anthony Scemama 2023-05-22 12:10:20 +02:00
2cb925c1f5 Merge branch 'master' of https://github.com/joguenzl/trexio joguenzl 2023-05-16 14:14:55 +02:00
b7d9f32bfb Change NAO 'kinetic energy' fields to 'Laplacian' joguenzl 2023-05-16 14:13:45 +02:00
360f44959f Deploying to gh-pages from @ TREX-CoE/trexio@b51896e885 🚀 q-posev 2023-05-14 10:42:54 +00:00
b51896e885

Merge pull request #115 from TREX-CoE/cppcheck Evgeny Posenitskiy 2023-05-14 12:42:01 +02:00
3c76adbad5 Improved io_dset_sparse.c test Anthony Scemama 2023-05-13 12:28:17 +02:00
cafed105a4 Multiple tests for io_dset_sparse Anthony Scemama 2023-05-13 12:01:00 +02:00
e226bee166 Merge branch 'master' into cppcheck Anthony Scemama 2023-05-12 19:27:00 +02:00
7989d213d2 Deploying to gh-pages from @ TREX-CoE/trexio@16b9e0bcdc 🚀 scemama 2023-05-12 17:22:51 +00:00
16b9e0bcdc

Merge pull request #119 from TREX-CoE/state Anthony Scemama 2023-05-12 19:21:58 +02:00
a1ed253dc4 Implemented index for scalar values Anthony Scemama 2023-05-12 12:30:00 +02:00
efd7fab7ed state_id is an index+added energy Anthony Scemama 2023-05-12 01:33:57 +02:00
29de8a7941 Deploying to gh-pages from @ TREX-CoE/trexio@8e48c75348 🚀 scemama 2023-05-11 21:12:49 +00:00
8e48c75348 Fixing MacOS builds v2.3.2 v2.3 Anthony Scemama 2023-05-11 23:11:52 +02:00
218d176437 Deploying to gh-pages from @ TREX-CoE/trexio@7edde4f1fb 🚀 scemama 2023-05-11 21:09:49 +00:00
7edde4f1fb Bump to version 2.3.2 with #118 Anthony Scemama 2023-05-11 23:08:37 +02:00
c9b1560d5c Deploying to gh-pages from @ TREX-CoE/trexio@b8e749e963 🚀 q-posev 2023-05-10 14:23:10 +00:00
b8e749e963

Merge pull request #118 from TREX-CoE/fix_nohdf5 Evgeny Posenitskiy 2023-05-10 16:21:34 +02:00
d4d6da9850 Fix no-HDF5 Anthony Scemama 2023-05-10 16:02:57 +02:00
4ac80d0424 Improve Makefile.am Anthony Scemama 2023-05-10 15:53:38 +02:00
8b3d237c1f Working on io_dset_sparse.c. Not finished Anthony Scemama 2023-05-10 15:52:50 +02:00
1bd70ed002

[skip ci] Formatting Evgeny Posenitskiy 2023-05-08 16:41:40 +02:00
db7311e16a

[skip ci] Add citations Evgeny Posenitskiy 2023-05-08 16:38:07 +02:00
8ac64c2a75

Add Python API for external array I/O add-external-group q-posev 2023-05-08 14:52:50 +02:00
7ed53ab71c

Merge branch 'TREX-CoE:master' into master joguenzl 2023-05-08 10:42:38 +02:00
11bf772a34

Code generation works for external numerical arrays q-posev 2023-05-07 17:46:09 +02:00
1b689d9d69

Add testing for for external arrays in HDF5 back end q-posev 2023-05-07 16:03:57 +02:00
8da662772c

Works for int32_t arrays q-posev 2023-05-07 16:02:41 +02:00
dff995c13f

Front end prototype for external group I/O q-posev 2023-05-06 19:55:40 +02:00
1accf47c53 Deploying to gh-pages from @ TREX-CoE/trexio@0df3a70bbe 🚀 q-posev 2023-05-05 15:07:08 +00:00
0df3a70bbe

[wheel build] No need to build from several MacOS runners Evgeny Posenitskiy 2023-05-05 17:06:15 +02:00
144f1821dd Deploying to gh-pages from @ TREX-CoE/trexio@4d00c44e8e 🚀 q-posev 2023-05-05 14:45:27 +00:00
4d00c44e8e

[wheel build] MacOS CI fix Evgeny Posenitskiy 2023-05-05 16:44:07 +02:00
83ed890cfc Deploying to gh-pages from @ TREX-CoE/trexio@e937d6cb1c 🚀 q-posev 2023-05-05 14:26:36 +00:00
e937d6cb1c

[wheel build] Fix gfortran version on macos-12 Evgeny Posenitskiy 2023-05-05 16:25:18 +02:00
c0eb076bfa Deploying to gh-pages from @ TREX-CoE/trexio@59fe3de505 🚀 q-posev 2023-05-05 14:22:21 +00:00
59fe3de505

[wheel build] Fix MacOS CI, part 2 Evgeny Posenitskiy 2023-05-05 16:21:09 +02:00
b5e0204744 Deploying to gh-pages from @ TREX-CoE/trexio@742f797d1a 🚀 q-posev 2023-05-05 13:55:18 +00:00
742f797d1a

[wheel build] Fix MacOS CI Evgeny Posenitskiy 2023-05-05 15:54:12 +02:00
9ba69c565f Deploying to gh-pages from @ TREX-CoE/trexio@55c1998ba3 🚀 q-posev 2023-05-05 13:26:57 +00:00
55c1998ba3

[wheel build] Better MacOS CI and rm manylinux-2010 build (EOL) Evgeny Posenitskiy 2023-05-05 15:25:51 +02:00
2b7d5a0814 Deploying to gh-pages from @ TREX-CoE/trexio@8eb1ac75d8 🚀 scemama 2023-05-05 11:38:56 +00:00
25780f9c16 Merge branch 'master' into cppcheck Anthony Scemama 2023-05-05 13:37:58 +02:00
8eb1ac75d8 [wheel build] Fix single-precision in float scalars 2nd try Anthony Scemama 2023-05-05 13:37:44 +02:00
c23bc20e4e Fixes #116 Anthony Scemama 2023-05-05 12:30:32 +02:00
f6eda3c41f Deploying to gh-pages from @ TREX-CoE/trexio@b7577c5012 🚀 scemama 2023-05-05 10:56:17 +00:00
bb90e6b159 Merge branch 'master' into cppcheck Anthony Scemama 2023-05-05 12:55:12 +02:00
b7577c5012 [wheel build] Fix single-precision in float scalars Anthony Scemama 2023-05-05 12:44:08 +02:00
8f5220b0ea [wheel build] Fix single-precision in float scalars Anthony Scemama 2023-05-05 12:44:08 +02:00
0d37dcd97b Fixes #116 Anthony Scemama 2023-05-05 12:30:32 +02:00
3557fc39bf Deploying to gh-pages from @ TREX-CoE/trexio@00f179d7f9 🚀 scemama 2023-05-05 07:24:11 +00:00
00f179d7f9 Added Python example Anthony Scemama 2023-05-05 08:30:01 +02:00
ffb87acc4a Refactored tests Anthony Scemama 2023-05-02 14:45:51 +02:00
5663487b8e Fixed 32bit case for indices Anthony Scemama 2023-05-02 10:22:53 +02:00
3a4691e667 Merge branch 'master' into cppcheck Anthony Scemama 2023-05-02 09:44:12 +02:00
6a0d39e481 Deploying to gh-pages from @ TREX-CoE/trexio@13567fceb8 🚀 scemama 2023-04-26 08:13:38 +00:00
13567fceb8 [wheel build] Set version number to 2.3.1 for fixing text backend in python v2.3.1 Anthony Scemama 2023-04-26 10:07:04 +02:00
8e2ba3a5b4

Merge branch 'TREX-CoE:master' into master joguenzl 2023-04-25 15:13:57 +02:00
aab719ff79 Deploying to gh-pages from @ TREX-CoE/trexio@99bb01a9f0 🚀 scemama 2023-04-12 13:02:19 +00:00
99bb01a9f0 Merge branch 'master' of github.com:TREX-CoE/trexio Anthony Scemama 2023-04-12 15:00:23 +02:00
d9a15c12d3 Fixed text back-end in Python Anthony Scemama 2023-04-12 14:59:20 +02:00
bd58998d04 Fixed S_ISDIR Anthony Scemama 2023-04-12 13:16:16 +02:00
1d6a0d22fd

Merge branch 'TREX-CoE:master' into master joguenzl 2023-04-04 17:06:07 +02:00
d4d24ff102

Better README [skip ci] q-posev 2023-04-03 23:41:02 +02:00
1cc1d8bf90 Deploying to gh-pages from @ TREX-CoE/trexio@2f939ee4c4 🚀 q-posev 2023-04-03 20:54:08 +00:00
2f939ee4c4

Cleaner CI q-posev 2023-04-03 22:53:02 +02:00
3646825790

Remove HL HDF5 from CMake q-posev 2023-04-03 22:48:42 +02:00
fbd44013db

Bumd the minor version after the release q-posev 2023-04-03 22:45:54 +02:00
6aa2a9ee25

Update Guix manifest with v.2.3.0 q-posev 2023-04-03 22:44:12 +02:00
23778fa629 Deploying to gh-pages from @ TREX-CoE/trexio@f4b409c501 🚀 q-posev 2023-04-03 19:42:12 +00:00
f4b409c501

[wheel build] Release Python API 1.3.0 Evgeny Posenitskiy 2023-04-03 21:40:59 +02:00
fb97b44a5f Initial support for numerical atom-centered orbitals joguenzl 2023-03-31 13:01:51 +02:00
4a22e65478 Deploying to gh-pages from @ TREX-CoE/trexio@1adaec0da0 🚀 scemama 2023-03-28 08:43:13 +00:00
1adaec0da0 Update pseudo documentation v2.3.0 Anthony Scemama 2023-03-28 10:40:49 +02:00
e17e2bece0 Check different mo_num for io_determinant_hdf5 Anthony Scemama 2023-03-27 18:14:17 +02:00
dc97aff3a1 Deploying to gh-pages from @ TREX-CoE/trexio@bd7374ebe3 🚀 scemama 2023-03-26 11:56:54 +00:00
c8bf1520ec Deploying to gh-pages from @ TREX-CoE/trexio@5ad8ae8210 🚀 scemama 2023-03-26 11:56:48 +00:00
bd7374ebe3

Merge pull request #113 from TREX-CoE/preprocessor Anthony Scemama 2023-03-26 13:55:52 +02:00
5ad8ae8210

Merge pull request #114 from TREX-CoE/cleaning_bitfields Anthony Scemama 2023-03-26 13:55:35 +02:00
1d9b58cf21 Fixed const cast-away with index_p Anthony Scemama 2023-03-24 12:17:22 +01:00
42592c4454 Fixed style: Use pointers to const when referring to string literals [cert-STR05-C] Anthony Scemama 2023-03-24 12:16:57 +01:00
7c8bcef271 fixed possible char overflow in filename Anthony Scemama 2023-03-24 12:16:21 +01:00
6c279bae6f Reducing scope of variables Anthony Scemama 2023-03-24 09:59:44 +01:00
db655ce71c made unique_rank a preprocessor variable Anthony Scemama 2023-03-24 09:47:50 +01:00
cf50bb102b Deploying to gh-pages from @ TREX-CoE/trexio@7955bc1d8e 🚀 scemama 2023-03-06 15:45:29 +00:00
7955bc1d8e Fixed compilation with IBM compiler Anthony Scemama 2023-03-06 16:44:16 +01:00
92d207e3a3 Deploying to gh-pages from @ TREX-CoE/trexio@2465293581 🚀 scemama 2023-02-28 08:45:27 +00:00
2465293581 Fixed documentation Anthony Scemama 2023-02-28 09:44:09 +01:00
af0ef12eb6 Deploying to gh-pages from @ TREX-CoE/trexio@d63bc67892 🚀 scemama 2023-02-27 14:49:08 +00:00
d63bc67892 Fixed RDMs in documentation Anthony Scemama 2023-02-27 15:47:52 +01:00