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• 6ab65d2432 add an example for GAMESS format q-posev 2021-10-18 16:53:17 +02:00
• 8b463dbc54 FIX: more flexible ECP format q-posev 2021-10-18 16:23:07 +02:00
• 81093f3264 Deploying to gh-pages from @ TREX-CoE/trexio@5b6d78e015 🚀 scemama 2021-10-14 08:59:58 +00:00
• 5b6d78e015 Updated ChangeLog v1.1.0 Anthony Scemama 2021-10-14 10:58:37 +02:00
• 397f4637c3 Deploying to gh-pages from @ TREX-CoE/trexio@1812deb9dd 🚀 scemama 2021-10-14 08:54:31 +00:00
• 1812deb9dd Check return value of mkdtemp Anthony Scemama 2021-10-14 10:53:15 +02:00
• 4703e52b99 Deploying to gh-pages from @ TREX-CoE/trexio@5cf12131f1 🚀 scemama 2021-10-13 15:44:31 +00:00
• 5cf12131f1 Fix text back end for read-only directories (make distcheck in qmckl) Anthony Scemama 2021-10-13 17:43:15 +02:00
• d017306706 Better error handling with open in text back end Anthony Scemama 2021-10-13 16:13:24 +02:00
• 29e97e900f Deploying to gh-pages from @ TREX-CoE/trexio@51e64094e6 🚀 scemama 2021-10-13 12:26:36 +00:00
• 51e64094e6 Merge branch 'master' of github.com:TREX-CoE/trexio Anthony Scemama 2021-10-13 14:25:01 +02:00
• 954b26ccff Update README Anthony Scemama 2021-10-13 14:24:54 +02:00
• 2deae37485 Deploying to gh-pages from @ TREX-CoE/trexio@2bdcf87a55 🚀 q-posev 2021-10-12 13:57:16 +00:00
• 2bdcf87a55 Fix #62 : raise autoconf error when not in developer mode q-posev 2021-10-12 15:55:58 +02:00
• b852a060d1 Merge branch 'master' of github.com:TREX-CoE/trexio Anthony Scemama 2021-10-11 12:15:24 +02:00
• 78a47577d1 Deploying to gh-pages from @ TREX-CoE/trexio@fb9c95bd61 🚀 q-posev 2021-10-08 11:57:15 +00:00
• fb9c95bd61 add version attributes to the Fortran module q-posev 2021-10-08 13:55:56 +02:00
• a8bdb9b00e update current version to 1.1 q-posev 2021-10-08 13:03:35 +02:00
• aadaf2db8d better README q-posev 2021-10-07 14:06:56 +02:00
• c19f9ee063 Documentation Anthony Scemama 2021-10-07 12:53:52 +02:00
• 68087b2ccc Merge branch 'master' of github.com:TREX-CoE/trexio Anthony Scemama 2021-10-07 12:53:09 +02:00
• 338fc00add Deploying to gh-pages from @ TREX-CoE/trexio@9f1d2dad02 🚀 q-posev 2021-10-07 07:56:49 +00:00
• 9f1d2dad02 Merge branch 'master' of github.com:TREX-CoE/trexio q-posev 2021-10-07 09:54:34 +02:00
• 947a8a12f8 Fix bug due to PACKAGE_VERSION definition in trexio.h q-posev 2021-10-07 09:54:19 +02:00
• 9f2b4b9075 Remove warning when tangling Anthony Scemama 2021-10-06 10:31:06 +02:00
• 09cc1d598f Deploying to gh-pages from @ TREX-CoE/trexio@01e4476c19 🚀 q-posev 2021-10-01 08:49:29 +00:00
• 01e4476c19 minor update for better Python builds v1.0 q-posev 2021-10-01 10:48:13 +02:00
• 0a2188c928 Deploying to gh-pages from @ TREX-CoE/trexio@0cba81fc38 🚀 q-posev 2021-09-30 19:47:10 +00:00
• 0cba81fc38
  Merge pull request #61 from TREX-CoE/fix-numpy-dependency Evgeny Posenitskiy 2021-09-30 21:46:00 +02:00
• 35cb07d11b upgrade TREXIO major version before release q-posev 2021-09-30 17:26:58 +02:00
• 6262fd6e9f pin numpy versions to avoid RuntimeError when importing trexio q-posev 2021-09-30 17:23:43 +02:00
• 68284161d3 downgrade numpy.i SWIG interface to numpy 1.17.3 q-posev 2021-09-30 17:22:50 +02:00
• b4149f32cb Deploying to gh-pages from @ TREX-CoE/trexio@1ba0876d81 🚀 q-posev 2021-09-24 10:46:34 +00:00
• 1ba0876d81
  Merge pull request #60 from TREX-CoE/exit-code-for-open Evgeny Posenitskiy 2021-09-24 12:45:37 +02:00
• 2e2dac3982 modify rc_open only if it is not a NULL pointer q-posev 2021-09-24 12:23:59 +02:00
• 5fe37d3077 Deploying to gh-pages from @ TREX-CoE/trexio@0027e9cb74 🚀 q-posev 2021-09-24 10:10:51 +00:00
• 0027e9cb74 try alternative submodules feature for GitHub CI q-posev 2021-09-24 12:09:40 +02:00
• d3763be829 clone git submodule to setup org-mode HTML themes for GitHub pages q-posev 2021-09-24 10:18:03 +02:00
• 1ad1875f85 Deploying to gh-pages from @ TREX-CoE/trexio@b5d513ae36 🚀 q-posev 2021-09-24 08:06:38 +00:00
• b5d513ae36 update the latest commit of trexio-tutorials submodule q-posev 2021-09-24 10:05:07 +02:00
• 591a807f12 fix typo to properly setup readtheorg HTML theme q-posev 2021-09-24 09:59:26 +02:00
• f7565e8083 return org-html-themes submodule q-posev 2021-09-24 09:46:42 +02:00
• 15b48a469b remove org-html-themes for submodules q-posev 2021-09-23 15:45:11 +02:00
• 8ef0c1963f add unit tests in C for trexio_open errors q-posev 2021-09-22 16:43:18 +02:00
• 67b00efa9c handle return error of trexio_open in the Python API q-posev 2021-09-22 16:40:55 +02:00
• 9457a826d2 return error code from trexio_open [C, Fortran] q-posev 2021-09-22 14:50:22 +02:00
• ae6e5e7878 Deploying to gh-pages from @ TREX-CoE/trexio@b7dc5fc49f 🚀 q-posev 2021-09-22 11:34:44 +00:00
• b7dc5fc49f
  Merge pull request #59 from TREX-CoE/general-attributes Evgeny Posenitskiy 2021-09-22 13:33:43 +02:00
• 7477a8a343 update tutorial in docs and enhance the format q-posev 2021-09-22 12:16:32 +02:00
• 187b15ddd6 fix io_num tests q-posev 2021-09-22 11:41:29 +02:00
• 14472cda48 better error handling in case of invalid dimensioning variable q-posev 2021-09-22 11:33:27 +02:00
• 72c8d01f34 adapt consistency check of array dimensions for dim type q-posev 2021-09-22 11:23:17 +02:00
• 0167a53d50 add dim type for dimensioning variables in the trex.json q-posev 2021-09-22 10:56:25 +02:00
• 389d265f7f fix cppcheck warnings regarding redundant size_dset_str checks q-posev 2021-09-21 16:08:04 +02:00
• d1a9af4185 remove blank spaces in front of pointers q-posev 2021-09-21 15:54:11 +02:00
• 788f7e666d read single numerical attributes based on _isSet bool flag q-posev 2021-09-21 15:41:12 +02:00
• d5405e700c raise TREXIO_INVALID_ARG_2 also when writing zero as dimensioning variable q-posev 2021-09-21 14:35:29 +02:00
• 6459543afd better front end documentation for numerical attributes q-posev 2021-09-21 10:58:07 +02:00
• 11a17c65d3 add attr_ prefix to the template file name for numerical attributes q-posev 2021-09-21 10:41:37 +02:00
• c22e9d2925 put back sanity check that dimensioning variables are positive q-posev 2021-09-20 17:00:05 +02:00
• ce0d98b984 add conversion of float-like attributes into an output tuple q-posev 2021-09-20 15:52:55 +02:00
• 2497a80f90 adapt triggers in the generator_tools q-posev 2021-09-20 15:51:57 +02:00
• 4b9827048f adapt the templates in back ends q-posev 2021-09-20 15:51:36 +02:00
• 261e7c8b84 modify front end for more general numerical attributes q-posev 2021-09-20 13:16:44 +02:00
• 9c60541b97 Deploying to gh-pages from @ TREX-CoE/trexio@418aa304cd 🚀 q-posev 2021-09-16 14:47:50 +00:00
• 418aa304cd
  Merge pull request #57 from TREX-CoE/swig-python Evgeny Posenitskiy 2021-09-16 16:45:30 +02:00
• 04c4b8806c Merge branch 'master' into swig-python q-posev 2021-09-16 16:41:46 +02:00
• 79f233e00d completed README q-posev 2021-09-16 16:40:29 +02:00
• 66cf305a40 add Docker files and bash scripts to build HDF5 1.12 in manylinux containers q-posev 2021-09-16 15:31:11 +02:00
• a82a291923 Deploying to gh-pages from @ TREX-CoE/trexio@d00fb62f83 🚀 scemama 2021-09-15 13:07:07 +00:00
• a98cac56d4 Deploying to gh-pages from @ TREX-CoE/trexio@212daf43be 🚀 scemama 2021-09-15 13:06:10 +00:00
• d00fb62f83 Fixed equation Anthony Scemama 2021-09-15 15:05:51 +02:00
• 212daf43be Fixed table Anthony Scemama 2021-09-15 15:04:55 +02:00
• 4a83836f28 Deploying to gh-pages from @ TREX-CoE/trexio@55595f43cd 🚀 scemama 2021-09-15 13:04:24 +00:00
• 55595f43cd Fixed equation Anthony Scemama 2021-09-15 15:03:20 +02:00
• c648bfa4fa Deploying to gh-pages from @ TREX-CoE/trexio@6e2f5d2901 🚀 scemama 2021-09-15 12:59:10 +00:00
• 6e2f5d2901 Updated ECP documentation Anthony Scemama 2021-09-15 14:58:02 +02:00
• 11dadaab36 add tutorial HTML page to the main documentation q-posev 2021-09-15 13:43:57 +02:00
• f251f0afba remove unnecessary comments in the SWIG interface q-posev 2021-09-14 17:30:05 +02:00
• ab14156c91 rename the build_manylinux script q-posev 2021-09-14 17:28:58 +02:00
• 816fe72949 more flexible build_manylinux_wheels bash script q-posev 2021-09-14 17:28:05 +02:00
• 111b162965 Deploying to gh-pages from @ TREX-CoE/trexio@55c2c052b0 🚀 scemama 2021-09-14 09:40:10 +00:00
• 55c2c052b0
  Merge pull request #56 from TREX-CoE/swig-python Anthony Scemama 2021-09-14 11:39:17 +02:00
• 264faf9c74 adapt MANIFEST.in to the structure of examples directory q-posev 2021-09-14 10:51:36 +02:00
• 39b127270f add workflow to check Python API on Ubuntu q-posev 2021-09-14 10:17:20 +02:00
• e9c376c83b add trexio-tutorials repo as git submodule q-posev 2021-09-14 10:08:25 +02:00
• 686c3fb773 Merge branch 'master' into swig-python q-posev 2021-09-14 09:50:40 +02:00
• 8917cb747b better README q-posev 2021-09-14 09:48:55 +02:00
• f6ffbdec76 Deploying to gh-pages from @ TREX-CoE/trexio@a880b0b354 🚀 scemama 2021-09-13 16:10:40 +00:00
• a880b0b354 Added tutorial_benzene.md Anthony Scemama 2021-09-13 18:09:06 +02:00
• 71f4006987 better README + Binder badge q-posev 2021-09-13 17:21:34 +02:00
• 7c0b7a36ba update Tutorial section and add Binder badge q-posev 2021-09-13 17:20:51 +02:00
• bff44a8f64 add gitignore q-posev 2021-09-13 14:54:25 +02:00
• 3b0c1a637d more flexible build_manylinux_ bash script q-posev 2021-09-13 14:54:00 +02:00
• d04106f72d max_str_len should be int32_t to properly check for negative values q-posev 2021-09-13 13:35:45 +02:00
• 1589995775 do not use warnings for an attempt to overwrite in the Python API q-posev 2021-09-13 11:46:31 +02:00
• 2bd4ef9bfd add has_ functions to the Python API q-posev 2021-09-13 11:29:00 +02:00
• 77e3f1ac11 print UserWarning instead of raising Error for an attempt to overwrite data q-posev 2021-09-12 14:24:50 +02:00
• d060808467 do not reveal paths to trexio (security concerns) q-posev 2021-09-12 13:36:24 +02:00
• 12dd1fd8dc apply some suggestions from cppcheck q-posev 2021-09-12 13:25:03 +02:00