d9309f5ab2
modify some tests to use TREXIO_AUTO back end
2022-01-25 15:00:55 +01:00
a65b22eebb
add TREXIO_AUTO back end for READONLY (r) mode
2022-01-25 14:59:51 +01:00
Evgeny Posenitskiy
d46d4adab8
Merge pull request #78 from TREX-CoE/add-inquire-functionality
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Add trexio_info function
2022-01-24 18:21:47 +01:00
Evgeny Posenitskiy
f3d17da7b8
Merge branch 'master' into add-inquire-functionality
2022-01-21 12:33:32 +01:00
Evgeny Posenitskiy
ba2e0691ba
Merge pull request #77 from TREX-CoE/iso_fortran_env
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Using ISO_C_BINDING types in trexio_f.f90
2022-01-21 12:32:14 +01:00
734f813544
remove C-kind integer types for TREXIO_VERSION-s in Fortran
2022-01-21 12:28:15 +01:00
3e65a74676
better documentation for trexio_inquire function
2022-01-21 10:07:36 +01:00
2a9cfb3fa4
[CMake] add minor support for pthreads and stdint
2022-01-20 17:32:01 +01:00
5db1de3d3c
add GIT_HASH and TREXIO_USER_NAME variables to CMake
2022-01-20 14:56:10 +01:00
4afd9cf2c1
Merge branch 'master' into add-inquire-functionality
2022-01-20 14:32:50 +01:00
5e82e0fc57
add tests for trexio_info
2022-01-20 14:22:32 +01:00
23c1601442
add trexio_info function
2022-01-20 14:21:54 +01:00
8817a86cf6
Minor fixes
2022-01-20 11:13:28 +01:00
7cb1ca8d68
add missing checks for NULL pointers
2022-01-20 10:54:22 +01:00
73a8ef1925
Renamed backend -> back_end for consistency + Better type names, using types in functions.
2022-01-20 09:58:27 +01:00
0651ef66b6
Removed erroneous c_double
2022-01-19 22:03:25 +01:00
81c41c1ffc
Merge branch 'master' into iso_fortran_env
2022-01-19 19:45:58 +01:00
78c632f93f
Merge pull request #74 from TREX-CoE/build_fixes
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Build fixes
2022-01-19 19:33:23 +01:00
e3d1026a41
iso_c_binding
2022-01-19 19:16:03 +01:00
16e9a815d2
Using iso_c_binding types in trexio_f.f90
2022-01-19 19:13:52 +01:00
51c43fe1ac
Merge pull request #75 from TREX-CoE/add-inquire-functionality
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Add inquire functionality
2022-01-19 15:13:57 +01:00
2ce3f09c7f
return --force-reinstall option to manual Python installation
2022-01-19 14:09:28 +01:00
e9db0c66d4
add tests
2022-01-19 14:08:38 +01:00
550c5c3954
implement trexio_inquire function in front and back ends
2022-01-19 14:06:10 +01:00
Pablo Lopez Rios
57973eaca0
templator_front.org: undo two unnecessary changes
2022-01-19 10:38:01 +00:00
Pablo Lopez Rios
9e5d81b292
Use c_int64_t and c_int32_t as requested by Evgeny Posenitskiy.
2022-01-19 10:23:11 +00:00
Pablo Lopez Rios
36a05c184d
Use cmake's configure_file() as suggested by Evgeny Posenitskiy.
2022-01-19 10:14:31 +00:00
Pablo Lopez Rios
0e9b9f1900
trexio_f: fix complaints from gfortran 11, including data type issues
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This includes:
* Define kind of arguments of bind(C) procedures using the relevant C
types provided by iso_c_binding.
* Replaced "call exit(1)" with "error stop 1".
* Fixed a couple of implicit type conversions between 4-/8-byte
integers.
The first two fix compilation of the Fortran module with -std=f2008.
2022-01-18 16:58:07 +00:00
Pablo Lopez Rios
223f91a9b1
README.md: added a bit more compilation help
2022-01-18 14:38:48 +00:00
Pablo Lopez Rios
f89e542f26
gitignore editor swap/backup files, suggested build directory, build byproducts
2022-01-18 14:14:27 +00:00
Pablo Lopez Rios
12a7454c0c
Fix cmake compilation.
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This includes:
* Declare generated source files in include/ as GENERATED in
TREXIO_DEVEL mode.
* Generate include/config.h with version components from project
delcaration, and for good measure have src/templates_front/build.sh
set version components to 0 if not present.
2022-01-18 14:04:00 +00:00
e4073d0a8c
add PyPI version badge to README
2022-01-17 19:14:58 +01:00
fe75b72752
Fix bug: clean docs/ only in the maintainer mode
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Previously there was an issue that make clean in the distribution tarball was cleaning the docs/ directory but there was no rule to tangle the HTML files when not in the maintainer mode
2022-01-13 13:26:12 +01:00
d8f4e4206d
Typo in doc
2022-01-10 19:21:28 +01:00
77dbd5fa43
Typo in doc
2022-01-10 10:34:27 +01:00
9a6eb9a0f1
Merge branch 'master' of github.com:TREX-CoE/trexio
2022-01-10 10:26:58 +01:00
4c6b84685c
Document RDM
2022-01-10 10:26:48 +01:00
edcaf537bd
[wheel build] publish the Python API 1.1.0 on PyPI
2022-01-07 19:40:52 +01:00
Evgeny Posenitskiy
dcb976010f
Automate build and upload of CPython wheels ( #72 )
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* use PyPA build package to produce wheels
* update the Makefile and install_pytrexio to use PyPA build package
* remove MacOS-11 from runners
* [MacOS] portable expression for FreeBSD sed
* disable usage of NUMPY_INCLUDEDIR env variable
* activate PyPI upload and disable TestPyPI
2022-01-07 18:47:23 +01:00
1aaca05b51
Documentation: changed ordering of spherical functions
2022-01-07 15:37:02 +01:00
acff2de611
safer struct
2022-01-07 11:58:24 +01:00
64081e46ad
cppcheck fixes
2022-01-07 11:50:55 +01:00
98e303ffe2
Merge branch 'master' of github.com:TREX-CoE/trexio
2022-01-07 11:22:44 +01:00
3f4b8e2c7e
cppcheck fixes
2022-01-07 11:21:12 +01:00
Evgeny Posenitskiy
77f0f3f992
[wheel build] fix actions.yml
2022-01-07 11:08:36 +01:00
f1e3d34ea4
[wheel build] test GitHub actions
2022-01-07 11:03:00 +01:00
dbb6f78397
cppcheck fixes
2022-01-07 11:01:23 +01:00
1a5babd403
incorporate changes from the stand-alone trexio-pypi-test repo
2022-01-07 10:25:09 +01:00
3787226fd1
overlapping changes
2022-01-07 09:58:03 +01:00
1f7386c4ca
Missing break in front end
2022-01-07 08:57:45 +01:00
