Commit Graph

Select branches

Hide Pull Requests

add-external-group

debug_flags

gh-pages

master

permutations

rust

v2.3

#100

#101

#103

#104

#105

#106

#107

#108

#109

#11

#110

#113

#114

#115

#117

#117

#118

#119

#12

#121

#122

#124

#126

#128

#129

#133

#134

#135

#136

#137

#138

#139

#14

#140

#141

#143

#145

#147

#148

#15

#162

#164

#165

#166

#168

#169

#171

#172

#173

#174

#175

#175

#2

#20

#21

#22

#23

#25

#26

#27

#32

#33

#34

#35

#36

#38

#39

#41

#42

#44

#45

#46

#47

#48

#49

#50

#52

#55

#56

#57

#59

#60

#61

#64

#65

#66

#67

#69

#70

#71

#72

#74

#75

#76

#77

#78

#79

#80

#82

#84

#85

#86

#89

#91

#92

#95

#96

#97

#98

#99

0.1_alpha

v0.1_alpha

v0.2_alpha

v1.0

v1.1.0

v2.0

v2.1.0

v2.2.0

v2.2.1

v2.2.2

v2.2.3

v2.3.0

v2.3.1

v2.3.2

v2.4.2

v2.5.0

Mono Color

• e4073d0a8c add PyPI version badge to README q-posev 2022-01-17 19:14:58 +01:00
• 842c2edf28 Deploying to gh-pages from @ TREX-CoE/trexio@fe75b72752 🚀 q-posev 2022-01-13 12:27:54 +00:00
• fe75b72752 Fix bug: clean docs/ only in the maintainer mode q-posev 2022-01-13 13:26:12 +01:00
• 17b9424479 Deploying to gh-pages from @ TREX-CoE/trexio@d8f4e4206d 🚀 scemama 2022-01-10 18:22:36 +00:00
• d8f4e4206d Typo in doc Anthony Scemama 2022-01-10 19:21:28 +01:00
• 45d2f09ddd Deploying to gh-pages from @ TREX-CoE/trexio@77dbd5fa43 🚀 scemama 2022-01-10 09:35:34 +00:00
• 77dbd5fa43 Typo in doc Anthony Scemama 2022-01-10 10:34:27 +01:00
• 2a6e752f7d Deploying to gh-pages from @ TREX-CoE/trexio@9a6eb9a0f1 🚀 scemama 2022-01-10 09:28:10 +00:00
• 9a6eb9a0f1 Merge branch 'master' of github.com:TREX-CoE/trexio Anthony Scemama 2022-01-10 10:26:58 +01:00
• 4c6b84685c Document RDM Anthony Scemama 2022-01-10 10:25:18 +01:00
• cc963c019c Deploying to gh-pages from @ TREX-CoE/trexio@edcaf537bd 🚀 q-posev 2022-01-07 18:41:56 +00:00
• edcaf537bd [wheel build] publish the Python API 1.1.0 on PyPI q-posev 2022-01-07 19:40:52 +01:00
• 900fc54acb Deploying to gh-pages from @ TREX-CoE/trexio@dcb976010f 🚀 q-posev 2022-01-07 17:48:21 +00:00
• dcb976010f
  Automate build and upload of CPython wheels (#72) v2.1.0 Evgeny Posenitskiy 2022-01-07 18:47:23 +01:00
• c02e87e5a8 Deploying to gh-pages from @ TREX-CoE/trexio@1aaca05b51 🚀 scemama 2022-01-07 14:38:12 +00:00
• 1aaca05b51 Documentation: changed ordering of spherical functions Anthony Scemama 2022-01-07 15:37:02 +01:00
• 5d8d125fe6 Deploying to gh-pages from @ TREX-CoE/trexio@acff2de611 🚀 scemama 2022-01-07 10:59:30 +00:00
• acff2de611 safer struct Anthony Scemama 2022-01-07 11:58:24 +01:00
• 04c7f3cab4 Deploying to gh-pages from @ TREX-CoE/trexio@64081e46ad 🚀 scemama 2022-01-07 10:53:26 +00:00
• 64081e46ad cppcheck fixes Anthony Scemama 2022-01-07 11:50:55 +01:00
• 98e303ffe2 Merge branch 'master' of github.com:TREX-CoE/trexio Anthony Scemama 2022-01-07 11:22:44 +01:00
• 3f4b8e2c7e cppcheck fixes Anthony Scemama 2022-01-07 11:21:12 +01:00
• 5578efde02 Deploying to gh-pages from @ TREX-CoE/trexio@77f0f3f992 🚀 q-posev 2022-01-07 10:09:36 +00:00
• 77f0f3f992
  [wheel build] fix actions.yml Evgeny Posenitskiy 2022-01-07 11:08:36 +01:00
• 46fc3f705b Deploying to gh-pages from @ TREX-CoE/trexio@f1e3d34ea4 🚀 q-posev 2022-01-07 10:04:45 +00:00
• f1e3d34ea4 [wheel build] test GitHub actions q-posev 2022-01-07 11:03:00 +01:00
• dbb6f78397 cppcheck fixes Anthony Scemama 2022-01-07 11:01:23 +01:00
• 1a5babd403 incorporate changes from the stand-alone trexio-pypi-test repo q-posev 2022-01-07 10:25:09 +01:00
• 3787226fd1 overlapping changes q-posev 2022-01-07 09:58:03 +01:00
• a6e59d51aa Deploying to gh-pages from @ TREX-CoE/trexio@1f7386c4ca 🚀 scemama 2022-01-07 07:58:52 +00:00
• 1f7386c4ca Missing break in front end Anthony Scemama 2022-01-07 08:57:45 +01:00
• fc08ee68ef Merge branch 'master' of github.com:TREX-CoE/trexio q-posev 2022-01-05 14:05:25 +01:00
• bad75e2007 Deploying to gh-pages from @ TREX-CoE/trexio@c687c80f92 🚀 q-posev 2022-01-05 12:58:43 +00:00
• c687c80f92
  Merge pull request #71 from TREX-CoE/add-sparse-datasets Evgeny Posenitskiy 2022-01-05 13:57:32 +01:00
• b65ec031dc rename returned variable to n_int_read q-posev 2021-12-27 17:17:00 +01:00
• 4ef5386ae6 [cppcheck] fix some warnings q-posev 2021-12-27 16:29:26 +01:00
• 6ab5c67ebe [pre-release] upgrade versions and produce wheels for CPython 3.10 q-posev 2021-12-27 16:26:17 +01:00
• 0cadb4ea0b add the tests for the top-level Python API of sparse data q-posev 2021-12-27 14:02:58 +01:00
• 31ffa574ab finish top-level Python API for sparse data q-posev 2021-12-27 14:00:46 +01:00
• 722c546113 documentation for sparse arrays q-posev 2021-12-24 12:40:23 +01:00
• c92cae947f [WIP] adapt the test of the low-level (pytrexio) API for sparse data q-posev 2021-12-24 11:51:06 +01:00
• c18a330eab [WIP] working read/write of sparse data in the low-level (SWIG) Python API q-posev 2021-12-24 11:49:54 +01:00
• eec6e7cd2c Deploying to gh-pages from @ TREX-CoE/trexio@0a8aa638f6 🚀 q-posev 2021-12-23 17:50:04 +00:00
• 0a8aa638f6 fix double deallocation in text back end q-posev 2021-12-23 18:49:00 +01:00
• 72897e4b5d [WIP] read/write of sparse data in Python q-posev 2021-12-23 18:27:24 +01:00
• c9e759522d Deploying to gh-pages from @ TREX-CoE/trexio@c2376bf168 🚀 scemama 2021-12-23 17:22:30 +00:00
• c2376bf168 Fixed bug in text back-end when reading empt attributes Anthony Scemama 2021-12-23 18:21:17 +01:00
• 8e44af311b Deploying to gh-pages from @ TREX-CoE/trexio@8ca74ffef1 🚀 q-posev 2021-12-17 16:14:30 +00:00
• 8ca74ffef1
  Merge pull request #70 from TREX-CoE/add-sparse-datasets Evgeny Posenitskiy 2021-12-17 17:13:22 +01:00
• 31ccd27a0a fix warnings on MacOS q-posev 2021-12-17 17:07:53 +01:00
• 2639b76a6e optimize storage of indices depending on the size_max variable [TEXT] q-posev 2021-12-17 15:32:03 +01:00
• 1e457c497d Merge branch 'add-sparse-datasets' of github.com:TREX-CoE/trexio into add-sparse-datasets q-posev 2021-12-17 13:33:42 +01:00
• daa5bdb3cc (inout) buffer size instead if (out) [Fortran] q-posev 2021-12-17 13:33:27 +01:00
• 314beb58c9 refactoring done; moved common blocks into _hdf5_open_read_dset_sparse q-posev 2021-12-17 13:32:35 +01:00
• 5605be77bb Merge branch 'add-sparse-datasets' of github.com:TREX-CoE/trexio into add-sparse-datasets Anthony Scemama 2021-12-17 11:03:29 +01:00
• 9b4d11be69 Better documentation in examples Anthony Scemama 2021-12-17 11:03:09 +01:00
• 1c49c81da8 [WIP] refactoring; write_dset_sparse done q-posev 2021-12-16 16:52:35 +01:00
• 968cfaa3bb Merge branch 'add-sparse-datasets' of github.com:TREX-CoE/trexio into add-sparse-datasets q-posev 2021-12-16 11:06:12 +01:00
• fafb155228 return the number of read elements if read_sparse reached EOF q-posev 2021-12-16 11:05:57 +01:00
• 0837da9bbe Added documentation Anthony Scemama 2021-12-16 00:11:36 +01:00
• 1514f6eb83 Merge branch 'master' into add-sparse-datasets Anthony Scemama 2021-12-15 22:54:30 +01:00
• dbb8186477 Deploying to gh-pages from @ TREX-CoE/trexio@6705f199b8 🚀 scemama 2021-12-15 12:52:20 +00:00
• 6705f199b8 Removed -no-install Anthony Scemama 2021-12-15 13:46:32 +01:00
• 2e99a14b6e read dim variable of sparse dset to compress storage of indices in HDF5 q-posev 2021-12-14 18:03:51 +01:00
• a8b251d820 write sparse values and compress int indices depending on the max num value q-posev 2021-12-14 18:02:58 +01:00
• ba758e991f improve tests q-posev 2021-12-14 17:46:04 +01:00
• b90abcc307 fix memory leak in the Fortran test q-posev 2021-12-13 09:59:27 +01:00
• 070ef06818 better error handling for HDF5 q-posev 2021-12-10 16:49:31 +01:00
• 32192f53aa fix bug in the generation of n-index functions for TEXT q-posev 2021-12-10 16:12:19 +01:00
• 1c16b75992 adapt HDF5 back end to be generated for an arbitrary number of indices q-posev 2021-12-10 16:02:38 +01:00
• 9f5ee463e1 only shift indices that have been read to the buffer (EOF case) q-posev 2021-12-10 14:02:05 +01:00
• 7afb53be49 implement shift of sparse indices to be one-based in Fortran q-posev 2021-12-10 11:34:37 +01:00
• 02a1350893 Merge branch 'add-sparse-datasets' of github.com:TREX-CoE/trexio into add-sparse-datasets q-posev 2021-12-09 16:23:46 +01:00
• 2731b5dd6b add tests for I/O of floating point attributes q-posev 2021-12-09 16:23:22 +01:00
• e3a1e51702 better detailed dict q-posev 2021-12-09 16:15:17 +01:00
• 69e52d3071 add tests/trexio_f.f90 module file to CLEANFILES q-posev 2021-12-09 16:14:28 +01:00
• e00f3b106e working HDF5 I/O for sparse indices q-posev 2021-12-09 16:13:28 +01:00
• e774cb6852 add read_size function to HDF5 back end q-posev 2021-12-09 14:10:51 +01:00
• 3fc3a780b2
  Merge branch 'master' into add-sparse-datasets Evgeny Posenitskiy 2021-12-09 09:56:19 +01:00
• c17297ca1d fix generator for single floats q-posev 2021-12-09 09:48:55 +01:00
• fcf84ebb8c Merge branch 'add-sparse-datasets' of github.com:TREX-CoE/trexio into add-sparse-datasets q-posev 2021-12-09 09:28:27 +01:00
• d001844c2f [WIP] working write_ for chunked extensible (sparse) datasets q-posev 2021-12-08 17:26:55 +01:00
• ddcfff0f83 add the unit test for HDF5 back end q-posev 2021-12-08 17:24:16 +01:00
• 61ea409c58 Modified density matrices Anthony Scemama 2021-12-08 12:03:14 +01:00
• 98889fa9fe Deploying to gh-pages from @ TREX-CoE/trexio@52a82ea48e 🚀 scemama 2021-12-07 17:02:07 +00:00
• 52a82ea48e Make zero beta electrons possible Anthony Scemama 2021-12-07 17:59:48 +01:00
• 46a381550e adapt Fortran test to proper indices for sparse data q-posev 2021-12-07 14:43:42 +01:00
• bf5c651220 refactor to set common dtype substitutions in a function q-posev 2021-12-07 10:14:27 +01:00
• 1ad20c1cb9 add a test of reading a chunk that can reach EOF q-posev 2021-12-03 19:24:49 +01:00
• e5bde10056 alternative way to check for EOF with fgets while reading q-posev 2021-12-03 19:23:01 +01:00
• e340c6541d adapt the generator to work for an arbitrary number of indices in sparse dset q-posev 2021-12-03 16:56:45 +01:00
• ed3bde973e [WIP] more general templated variables for sparse data q-posev 2021-12-03 15:42:40 +01:00
• c520175cbe use size_max values provided by the read_size functions q-posev 2021-12-03 11:48:51 +01:00
• 5d3faddaae update gitignore q-posev 2021-12-03 11:45:10 +01:00
• 1bb8ae5b67 unit testing for sparse data in C q-posev 2021-12-03 11:06:31 +01:00
• 7e83e6698d add Fortran test for reading sparse data size q-posev 2021-12-02 17:35:06 +01:00
• d2c95cd306 add functions to read the number of stored sparse elements q-posev 2021-12-02 17:28:37 +01:00
• acdf982a94 fixed string length for file name + comments q-posev 2021-12-01 16:28:47 +01:00
• 7afce779a8 better error handling in TEXT back end q-posev 2021-12-01 16:11:40 +01:00
• f9fd18caa3 add assert to check the read values q-posev 2021-12-01 13:36:29 +01:00