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7afb53be49
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implement shift of sparse indices to be one-based in Fortran
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2021-12-10 11:34:37 +01:00 |
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02a1350893
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Merge branch 'add-sparse-datasets' of github.com:TREX-CoE/trexio into add-sparse-datasets
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2021-12-09 16:23:46 +01:00 |
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2731b5dd6b
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add tests for I/O of floating point attributes
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2021-12-09 16:23:22 +01:00 |
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e3a1e51702
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better detailed dict
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2021-12-09 16:15:17 +01:00 |
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69e52d3071
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add tests/trexio_f.f90 module file to CLEANFILES
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2021-12-09 16:14:28 +01:00 |
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e00f3b106e
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working HDF5 I/O for sparse indices
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2021-12-09 16:13:28 +01:00 |
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e774cb6852
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add read_size function to HDF5 back end
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2021-12-09 14:10:51 +01:00 |
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Evgeny Posenitskiy
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3fc3a780b2
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Merge branch 'master' into add-sparse-datasets
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2021-12-09 09:56:19 +01:00 |
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c17297ca1d
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fix generator for single floats
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2021-12-09 09:48:55 +01:00 |
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fcf84ebb8c
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Merge branch 'add-sparse-datasets' of github.com:TREX-CoE/trexio into add-sparse-datasets
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2021-12-09 09:28:27 +01:00 |
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d001844c2f
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[WIP] working write_ for chunked extensible (sparse) datasets
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2021-12-08 17:26:55 +01:00 |
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ddcfff0f83
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add the unit test for HDF5 back end
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2021-12-08 17:24:16 +01:00 |
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61ea409c58
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Modified density matrices
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2021-12-08 12:28:37 +01:00 |
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52a82ea48e
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Make zero beta electrons possible
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2021-12-07 17:59:48 +01:00 |
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46a381550e
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adapt Fortran test to proper indices for sparse data
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2021-12-07 14:43:42 +01:00 |
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bf5c651220
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refactor to set common dtype substitutions in a function
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2021-12-07 10:14:27 +01:00 |
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1ad20c1cb9
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add a test of reading a chunk that can reach EOF
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2021-12-03 19:24:49 +01:00 |
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e5bde10056
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alternative way to check for EOF with fgets while reading
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2021-12-03 19:23:01 +01:00 |
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e340c6541d
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adapt the generator to work for an arbitrary number of indices in sparse dset
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2021-12-03 16:56:45 +01:00 |
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ed3bde973e
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[WIP] more general templated variables for sparse data
+ renamed templated variables with std_dtype_in|out suffix into _format_scanf|printf for clarity
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2021-12-03 15:42:40 +01:00 |
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c520175cbe
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use size_max values provided by the read_size functions
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2021-12-03 11:48:51 +01:00 |
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5d3faddaae
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update gitignore
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2021-12-03 11:45:10 +01:00 |
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1bb8ae5b67
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unit testing for sparse data in C
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2021-12-03 11:06:31 +01:00 |
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7e83e6698d
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add Fortran test for reading sparse data size
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2021-12-02 17:35:06 +01:00 |
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d2c95cd306
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add functions to read the number of stored sparse elements
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2021-12-02 17:28:37 +01:00 |
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acdf982a94
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fixed string length for file name + comments
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2021-12-01 16:28:47 +01:00 |
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7afce779a8
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better error handling in TEXT back end
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2021-12-01 16:11:40 +01:00 |
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f9fd18caa3
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add assert to check the read values
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2021-12-01 13:36:29 +01:00 |
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c30c3a532c
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add Fortran interface for sparse data
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2021-12-01 13:35:42 +01:00 |
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83c926fd6b
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replace offset_data arg with pointer arithmetics
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2021-12-01 09:56:31 +01:00 |
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99a234853b
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add dependencies on generator Python scripts
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2021-12-01 09:54:09 +01:00 |
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db4b66d81d
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[WIP] add C test for sparse I/O in text back end
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2021-11-30 16:33:30 +01:00 |
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d3ba8f3652
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[WIP] working generator for sparse functions
+ remove trailing whitespaces
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2021-11-30 16:30:36 +01:00 |
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c1e1176400
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[WIP] text back end
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2021-11-24 17:44:54 +01:00 |
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d44883f0ea
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add search bar
close #40
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2021-11-19 12:50:12 +01:00 |
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697ccd5e40
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add instructions for CMake users to README
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2021-11-18 15:39:04 +01:00 |
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f9a023848d
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use EXTRA_DIST instead of dist_DATA for CMake files
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2021-11-18 14:34:19 +01:00 |
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527417cd8f
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fix type conversion for 32-bit indices
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2021-11-18 14:33:18 +01:00 |
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Evgeny Posenitskiy
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9dbdbe9581
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Merge pull request #69 from TREX-CoE/cmake-and-guix
Cmake and guix
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2021-11-18 14:12:31 +01:00 |
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ac2e070956
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rename html target to html-local folowing autoconf warning
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2021-11-18 13:59:34 +01:00 |
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f89481fe60
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Merge branch 'master' into cmake-and-guix
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2021-11-18 13:59:05 +01:00 |
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c5c4b7e473
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Remove 2nd occurence of LT_INIT
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2021-11-17 14:22:48 +01:00 |
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cc7e7b33dc
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Merge branch 'master' of github.com:TREX-CoE/trexio
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2021-11-17 14:17:01 +01:00 |
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4e20a5fde3
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Modernize configure.ac
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2021-11-17 14:16:55 +01:00 |
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72c355c7cc
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Top-level CMakeLists with subdirectories
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2021-11-17 14:00:35 +01:00 |
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ae753108ff
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move FindTREXIO and cmake_uninstall modules in cmake directory
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2021-11-17 11:02:35 +01:00 |
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3dbe2f66dd
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add missing dependency on private headers
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2021-11-17 10:57:03 +01:00 |
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a1e6fcbfc5
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add detection of emacs and min required version of Python3
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2021-11-17 10:07:19 +01:00 |
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21131ed352
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include CMake-specific files into Autotools distribution
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2021-11-16 18:11:42 +01:00 |
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6feef1cd5f
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add custom uninstall target to CMake
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2021-11-16 18:10:36 +01:00 |
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