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8917cb747b
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better README
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2021-09-14 09:48:55 +02:00 |
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a880b0b354
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Added tutorial_benzene.md
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2021-09-13 18:09:06 +02:00 |
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71f4006987
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better README + Binder badge
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2021-09-13 17:21:34 +02:00 |
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7c0b7a36ba
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update Tutorial section and add Binder badge
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2021-09-13 17:20:51 +02:00 |
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bff44a8f64
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add gitignore
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2021-09-13 14:54:25 +02:00 |
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3b0c1a637d
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more flexible build_manylinux_ bash script
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2021-09-13 14:54:00 +02:00 |
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d04106f72d
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max_str_len should be int32_t to properly check for negative values
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2021-09-13 13:35:45 +02:00 |
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1589995775
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do not use warnings for an attempt to overwrite in the Python API
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2021-09-13 11:46:31 +02:00 |
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2bd4ef9bfd
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add has_ functions to the Python API
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2021-09-13 11:29:00 +02:00 |
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77e3f1ac11
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print UserWarning instead of raising Error for an attempt to overwrite data
following suggestion of Vijay G.C.
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2021-09-12 14:24:50 +02:00 |
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d060808467
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do not reveal paths to trexio (security concerns)
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2021-09-12 13:36:24 +02:00 |
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12dd1fd8dc
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apply some suggestions from cppcheck
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2021-09-12 13:25:03 +02:00 |
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97f1d3b723
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better documentation
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2021-09-12 12:27:08 +02:00 |
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b1f1aee7ab
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Merge branch 'master' into swig-python
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2021-09-10 14:04:15 +02:00 |
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ab3f56c023
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remove jupyter from requirements.txt
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2021-09-10 14:02:10 +02:00 |
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93c13e7824
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Merge branch 'swig-python' of github.com:TREX-CoE/trexio into swig-python
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2021-09-10 13:54:30 +02:00 |
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q-posev
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39c7587b5e
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more portable setup of environment variables for install_pytrexio.sh
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2021-09-10 13:36:51 +02:00 |
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40d5fc31fc
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check that the data object exists before reading it from the file
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2021-09-10 09:38:26 +02:00 |
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c63d420c7f
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WIP: Docker containers and bash scripts to produce manylinux wheels for different platforms
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2021-09-09 17:35:24 +02:00 |
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dcfe1da870
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better documentation
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2021-09-09 17:29:17 +02:00 |
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569fac5578
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move set_NUMPY_INCLUDEDIR into tools directory
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2021-09-09 17:28:37 +02:00 |
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b9c3ddb30e
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FIX: bug related to import numpy in setup.py script
use the custom NUMPY_INCLUDEDIR environment variable derived from a call to numpy.get_include
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2021-09-09 15:09:26 +02:00 |
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58b611e21b
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add setuptools and jupyter to requirements.txt
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2021-09-09 15:08:01 +02:00 |
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09937c58c5
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better README
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2021-09-09 15:06:26 +02:00 |
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b9bbf178c5
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add make python-sdist rule
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2021-09-09 15:06:16 +02:00 |
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a8d14f4c79
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better README for python
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2021-09-08 19:53:45 +02:00 |
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04529823f6
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add README file for the Python API
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2021-09-08 19:34:16 +02:00 |
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67e59f156c
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explicitly provide __version__ attribute of the trexio module
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2021-09-08 19:28:18 +02:00 |
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04a713590a
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FIX bug due to the direct import of numpy in the setup script
+ add more classifiers
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2021-09-08 19:26:30 +02:00 |
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f24a274c4d
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add requirements file with packages needed for a proper setup
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2021-09-07 17:32:23 +02:00 |
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e72fbb4645
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minor fixed in setup script to be compatible with Docker containers
+ replaced dependency on h5py with numpy
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2021-09-07 17:31:25 +02:00 |
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96678fea2e
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adapt write functions to receive multidimensional arrays or lists
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2021-09-07 17:14:23 +02:00 |
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3e82fd9ae8
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FIX: a bug that was leading to Python and valgrind errors
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2021-08-31 12:11:22 +03:00 |
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ced8210ff0
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BUG: trexio_open fails when test script is executed from outside the root test directory
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2021-08-30 18:23:24 +03:00 |
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74c69bb293
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better Exception handling with custom exception class
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2021-08-30 18:04:35 +03:00 |
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ad44e29e95
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fix bug with Python version import
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2021-08-30 15:08:26 +03:00 |
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cf51d3971f
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read module version from _version.py file
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2021-08-30 13:46:11 +03:00 |
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fdc9a975b9
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add empty line between function headers
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2021-08-30 12:52:36 +03:00 |
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b8aff45d3b
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add notes on Python build and installation issues
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2021-08-27 16:14:33 +03:00 |
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5a2b4d96a7
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reshape output arrays by default when reading from the file
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2021-08-27 16:08:39 +03:00 |
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7b5ebf6272
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implement TREXIO File class and change import of pytrexio module
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2021-08-26 17:01:53 +03:00 |
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4c28a4cac8
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add type converters for numerical arrays in read/write Python functions
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2021-08-26 13:14:46 +03:00 |
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d4badd0cf4
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Fix build issues on OLYMPE
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2021-08-25 16:49:27 +03:00 |
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1dcd32ef7d
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add SWIG typemaps for safe API calls in single and double precision
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2021-08-25 13:31:17 +03:00 |
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ed7e3902e2
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add memory-safe functions in single or double precision
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2021-08-24 13:32:01 +03:00 |
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2911e91941
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make dim an optional argument in read_ functions
if dim is None - the function read all necessary dimensions from the TREXIO file
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2021-08-24 12:51:43 +03:00 |
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c7565e9dec
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minor changes
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2021-08-24 11:51:29 +03:00 |
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1b05157316
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get HDF5 compilation flags from pythonic pkgconfig
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2021-08-24 11:48:46 +03:00 |
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c3cc76c492
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fix a typo and add SWIG to requirements for developers
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2021-08-24 11:39:46 +03:00 |
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f30c6f60a6
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document test_api file
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2021-08-21 13:14:59 +03:00 |
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