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• 9912b09596 Update repo name for OCaml Anthony Scemama 2022-07-01 16:14:20 +02:00
• f087b45d56 Deploying to gh-pages from @ TREX-CoE/trexio@34563a2a76 🚀 scemama 2022-07-01 13:22:18 +00:00
• 34563a2a76 Fix Makefile.am Anthony Scemama 2022-07-01 15:17:50 +02:00
• 3d8475f3c0 Deploying to gh-pages from @ TREX-CoE/trexio@94f2adf1f2 🚀 scemama 2022-07-01 13:17:26 +00:00
• 94f2adf1f2 Forgot Makefile in previous commit Anthony Scemama 2022-07-01 15:16:21 +02:00
• 49e72ba60b Deploying to gh-pages from @ TREX-CoE/trexio@6494ddbc22 🚀 scemama 2022-07-01 13:07:40 +00:00
• 6494ddbc22 make ocaml-install in Makefile.am Anthony Scemama 2022-07-01 15:06:19 +02:00
• 45bd38df80 Merge branch 'master' into csf Anthony Scemama 2022-07-01 10:45:57 +02:00
• 77bde46152 Deploying to gh-pages from @ TREX-CoE/trexio@a5632ab7a8 🚀 scemama 2022-07-01 08:36:03 +00:00
• a5632ab7a8 Introduced OCaml interface Anthony Scemama 2022-07-01 10:31:41 +02:00
• 5e4531f810 Typos Anthony Scemama 2022-07-01 10:29:44 +02:00
• 9dadd7edc7 Deploying to gh-pages from @ TREX-CoE/trexio@a77021c9d3 🚀 q-posev 2022-06-28 08:16:46 +00:00
• a77021c9d3
  Add missing deallocation and error handling Evgeny Posenitskiy 2022-06-28 10:15:38 +02:00
• d5529ece0c Deploying to gh-pages from @ TREX-CoE/trexio@5f259d8e19 🚀 scemama 2022-06-27 15:18:11 +00:00
• 5f259d8e19
  Update examples.org Anthony Scemama 2022-06-27 17:17:08 +02:00
• 5b6afc439b Deploying to gh-pages from @ TREX-CoE/trexio@3c2197b36a 🚀 scemama 2022-06-27 15:16:52 +00:00
• 3c2197b36a
  Update examples.org Anthony Scemama 2022-06-27 17:15:27 +02:00
• d478497af9 Added CSF group Anthony Scemama 2022-06-24 12:04:57 +02:00
• b33dd9b165 Deploying to gh-pages from @ TREX-CoE/trexio@d5df21cf0c 🚀 scemama 2022-06-16 15:20:37 +00:00
• d5df21cf0c
  TREXIO logo in readme Anthony Scemama 2022-06-16 17:18:56 +02:00
• cc160b807d Deploying to gh-pages from @ TREX-CoE/trexio@189f6de6a9 🚀 q-posev 2022-06-03 09:38:36 +00:00
• 189f6de6a9 Upgrade the minor versions after the release q-posev 2022-06-03 11:37:02 +02:00
• 6fa97ac21d Add conda badges q-posev 2022-06-03 11:32:15 +02:00
• 11f60052bf Deploying to gh-pages from @ TREX-CoE/trexio@4f07eb0953 🚀 q-posev 2022-06-03 08:39:50 +00:00
• 4f07eb0953
  [wheel build] PyPI release Evgeny Posenitskiy 2022-06-03 10:38:13 +02:00
• 1afc832c3a Deploying to gh-pages from @ TREX-CoE/trexio@4adf6484ba 🚀 q-posev 2022-06-03 08:04:10 +00:00
• 4adf6484ba
  [wheel build] test PyPI Evgeny Posenitskiy 2022-06-03 10:02:49 +02:00
• ba90a56b7f Deploying to gh-pages from @ TREX-CoE/trexio@3078f825e7 🚀 q-posev 2022-06-03 07:52:56 +00:00
• 3078f825e7 Revert "Upgrade the minor version before the release" v2.2.0 q-posev 2022-06-03 09:51:31 +02:00
• f9bd5cc165 Deploying to gh-pages from @ TREX-CoE/trexio@22531b47eb 🚀 q-posev 2022-06-03 07:50:26 +00:00
• 22531b47eb Upgrade the minor version before the release q-posev 2022-06-03 09:49:15 +02:00
• d8cc5dc790 Fixes for the Python API q-posev 2022-06-03 09:46:23 +02:00
• 5a9e6e0ce4 Deploying to gh-pages from @ TREX-CoE/trexio@53a408953d 🚀 q-posev 2022-06-01 15:54:02 +00:00
• 53a408953d Update the wheels scripts and add benzene data q-posev 2022-06-01 17:52:52 +02:00
• 7a79f221b1 Deploying to gh-pages from @ TREX-CoE/trexio@2876d73885 🚀 q-posev 2022-06-01 15:43:50 +00:00
• 2876d73885 Switch to pytest for unit testing q-posev 2022-06-01 17:42:30 +02:00
• 129f5b6f83 Including conda and pytest in README q-posev 2022-06-01 17:02:41 +02:00
• 005f9500d8 Raise an error for unsafe dim arguments q-posev 2022-06-01 16:38:43 +02:00
• 6592896785 Deploying to gh-pages from @ TREX-CoE/trexio@0bee7bb8d9 🚀 scemama 2022-05-29 09:35:17 +00:00
• 0bee7bb8d9 Moved popcount and trailz in private header Anthony Scemama 2022-05-29 11:24:51 +02:00
• 149842e4b7 Deploying to gh-pages from @ TREX-CoE/trexio@a308146ded 🚀 q-posev 2022-05-25 08:09:25 +00:00
• a308146ded
  Add ingredients for periodic calculations (#92) Evgeny Posenitskiy 2022-05-25 10:07:59 +02:00
• 745317f3f1 Deploying to gh-pages from @ TREX-CoE/trexio@9186a9493f 🚀 q-posev 2022-05-23 14:15:52 +00:00
• 9186a9493f Adapt the tests to shifted MO indices q-posev 2022-05-23 16:02:45 +02:00
• 1034f3818e Shift indices of MOs to be 0-based in C and 1-based in Fortran q-posev 2022-05-23 16:00:21 +02:00
• ed6192f1b2 Deploying to gh-pages from @ TREX-CoE/trexio@760d85612a 🚀 q-posev 2022-05-19 15:24:20 +00:00
• 760d85612a Fix a bug in the to_orbital_list [Python] q-posev 2022-05-19 17:16:20 +02:00
• a976c78d63 Update ChangeLog q-posev 2022-05-19 17:15:48 +02:00
• bc89fdebb0 Move the polymorphism description q-posev 2022-05-18 14:56:46 +02:00
• c6b628e583 Refactoring by adding a custom garbage collector q-posev 2022-05-18 14:55:42 +02:00
• 3f8c54b04b Deploying to gh-pages from @ TREX-CoE/trexio@24b1ce6b35 🚀 q-posev 2022-05-18 09:56:52 +00:00
• 24b1ce6b35 Adapt the generator for dim readonly q-posev 2022-05-18 11:55:40 +02:00
• ddeb452715 Add dim readonly type and docs q-posev 2022-05-18 11:54:50 +02:00
• c0b0449b7c Deploying to gh-pages from @ TREX-CoE/trexio@6edb5a39d7 🚀 scemama 2022-05-06 09:09:57 +00:00
• 6edb5a39d7 On some platforms, malloc(0) generates an error. Changed macro to CALLOC(N+1). Anthony Scemama 2022-05-06 11:08:09 +02:00
• f00505a763 Add configure --with-efence to debug memory issues Anthony Scemama 2022-05-06 11:07:26 +02:00
• c63a23ae9a Deploying to gh-pages from @ TREX-CoE/trexio@dab4310efa 🚀 q-posev 2022-04-29 14:20:14 +00:00
• dab4310efa Replace error stop with stop for portability q-posev 2022-04-29 15:15:53 +02:00
• 0ec37e59b5 Exclude write_determinant_num funcs from the public API q-posev 2022-04-29 14:59:25 +02:00
• e37e950d85 Add python-install description to README q-posev 2022-04-29 12:52:05 +02:00
• 9bbfc34ee5 Update unit tests to use get_int64_num q-posev 2022-04-29 12:17:38 +02:00
• c1131347a8 Add get_int64_num function q-posev 2022-04-29 12:15:44 +02:00
• 6ead45967a Deploying to gh-pages from @ TREX-CoE/trexio@5ca632af2d 🚀 scemama 2022-04-23 17:25:51 +00:00
• 5ca632af2d
  Merge pull request #91 from TREX-CoE/add-determinants Anthony Scemama 2022-04-23 19:24:49 +02:00
• 41c1bde0df Ignore warnings about unused (generated) variables q-posev 2022-04-22 13:40:27 +02:00
• 30c940e592 Teach SWIG to process bitfield_t pointers q-posev 2022-04-22 13:39:28 +02:00
• 109f3ea41f Add tests for to_orbital_list_up_dn functions q-posev 2022-04-22 13:18:29 +02:00
• 32cb2255c4 Helper functions to convert bit-wise determinants into lists of orbitals q-posev 2022-04-22 13:15:32 +02:00
• 114cbf3081 Fix the back_end value if TREXIO_AUTO is used q-posev 2022-04-15 19:17:29 +02:00
• 8ac21bc11d Fix backwards incompatibility of the HDF5 back end q-posev 2022-04-15 19:09:57 +02:00
• d39fe711db Check consistency of the determinants in pre_close + add version numbers q-posev 2022-04-15 18:47:32 +02:00
• d07cc9793c Merge branch 'master' into add-determinants q-posev 2022-04-15 15:32:45 +02:00
• 7f16ade48f Add tests q-posev 2022-04-15 15:21:20 +02:00
• c4ccd006ca Add I/O for coefficient_size q-posev 2022-04-15 15:20:47 +02:00
• 17ea14f648 Test I/O of coefficients for two states q-posev 2022-04-15 11:42:27 +02:00
• d80fb125b9 Add coefficients I/O to HDF5 q-posev 2022-04-15 11:41:34 +02:00
• 42ae31a4d1 Add coefficients to text back end and test q-posev 2022-04-14 16:35:32 +02:00
• 2f6366412f Add coefficients to front end q-posev 2022-04-14 16:32:35 +02:00
• 255359160c Deploying to gh-pages from @ TREX-CoE/trexio@aa14f9e477 🚀 q-posev 2022-04-14 14:11:30 +00:00
• aa14f9e477 Fix pre_close + handle inconsistent electron_num q-posev 2022-04-14 16:07:48 +02:00
• 52512b7985 Fix backwards compativility of the HDF5 back end q-posev 2022-04-14 15:06:57 +02:00
• 3d9f1c85c4 Fix compiler warnings introduced after merging walkers branch q-posev 2022-04-13 17:04:49 +02:00
• 33838546c7 Merge branch 'master' into add-determinants q-posev 2022-04-13 16:56:31 +02:00
• 19e3c1bf5f Deploying to gh-pages from @ TREX-CoE/trexio@dc783bc1e0 🚀 q-posev 2022-04-13 14:40:39 +00:00
• dc783bc1e0
  Merge pull request #89 from TREX-CoE/walkers Evgeny Posenitskiy 2022-04-13 16:38:58 +02:00
• d234694f33 Add state attrbitute and corresponding functions q-posev 2022-04-13 16:38:29 +02:00
• f0189cb8da Add state group q-posev 2022-04-13 16:37:10 +02:00
• cc447a4933 Fix CMake Anthony Scemama 2022-04-13 10:44:58 +02:00
• 3bc8a449db Add Python test for determinants q-posev 2022-04-12 19:08:43 +02:00
• 15407b34f6 Add Python interface q-posev 2022-04-12 19:07:06 +02:00
• e3238f792a Fix compiler warning q-posev 2022-04-12 16:36:35 +02:00
• f333c9a20f Fortran test determinants and minor changes q-posev 2022-04-12 16:36:04 +02:00
• c4177465bc Add safe and Fortran APIs for determinants q-posev 2022-04-12 16:34:42 +02:00
• 1dc0f0f089 Manually add source code for determinants q-posev 2022-04-12 11:49:02 +02:00
• 722453688b Fix EOF detection for an arbitrary ranked dset q-posev 2022-04-12 11:48:21 +02:00
• 4904de5674 Fix bug with broken data offset upon writing q-posev 2022-04-12 11:47:07 +02:00
• 81c4283353 Add tests q-posev 2022-04-12 00:45:59 +02:00
• 3a7707ed86 Patch the generator q-posev 2022-04-12 00:44:53 +02:00
• 738d8de5ca TEXT back end working q-posev 2022-04-12 00:41:57 +02:00
• ac41cd6080 Implement HDF5 functions for determinant_list I/O q-posev 2022-04-11 16:33:01 +02:00