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f1e3d34ea4
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[wheel build] test GitHub actions
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2022-01-07 11:03:00 +01:00 |
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1a5babd403
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incorporate changes from the stand-alone trexio-pypi-test repo
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2022-01-07 10:25:09 +01:00 |
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fc08ee68ef
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Merge branch 'master' of github.com:TREX-CoE/trexio
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2022-01-05 14:05:25 +01:00 |
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6ab5c67ebe
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[pre-release] upgrade versions and produce wheels for CPython 3.10
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2021-12-27 16:26:17 +01:00 |
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0cadb4ea0b
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add the tests for the top-level Python API of sparse data
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2021-12-27 14:02:58 +01:00 |
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c92cae947f
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[WIP] adapt the test of the low-level (pytrexio) API for sparse data
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2021-12-24 11:51:06 +01:00 |
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72897e4b5d
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[WIP] read/write of sparse data in Python
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2021-12-23 18:27:24 +01:00 |
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6cf6121f50
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fix pytrexio test
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2021-11-02 10:30:35 +01:00 |
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7459589701
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adapt the tests to use basis_shell_num
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2021-10-21 15:52:12 +02:00 |
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64b3e25da5
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fix Python tests for basis_nucleus_index
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2021-10-19 10:43:00 +02:00 |
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5756b5df33
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upgrade major versions due to changes in basis and ECP formats
needed to indicate that the backward copatibility will be broken
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2021-10-19 10:24:44 +02:00 |
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aadaf2db8d
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better README
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2021-10-07 14:06:56 +02:00 |
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q-posev
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01e4476c19
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minor update for better Python builds
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2021-10-01 10:48:13 +02:00 |
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6262fd6e9f
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pin numpy versions to avoid RuntimeError when importing trexio
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2021-09-30 17:23:43 +02:00 |
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Evgeny Posenitskiy
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1ba0876d81
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Merge pull request #60 from TREX-CoE/exit-code-for-open
Return error code from trexio_open
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2021-09-24 12:45:37 +02:00 |
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b5d513ae36
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update the latest commit of trexio-tutorials submodule
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2021-09-24 10:05:07 +02:00 |
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67b00efa9c
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handle return error of trexio_open in the Python API
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2021-09-22 16:40:55 +02:00 |
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264faf9c74
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adapt MANIFEST.in to the structure of examples directory
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2021-09-14 10:51:36 +02:00 |
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e9c376c83b
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add trexio-tutorials repo as git submodule
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2021-09-14 10:08:25 +02:00 |
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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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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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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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97f1d3b723
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better documentation
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2021-09-12 12:27:08 +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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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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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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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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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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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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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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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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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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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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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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8b22494f2f
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LDFLAGS may contain several items and should be passed second
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2021-08-20 16:31:22 +03:00 |
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09823dd6a0
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more portable build of the Python extension module with HDF5 paths propagated from configure script
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2021-08-20 15:21:49 +03:00 |
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