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access parameters on Windows#117

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awvwgk merged 1 commit intodftd3:mainfrom
loriab:loriab-patch-1
Nov 7, 2024
Merged

access parameters on Windows#117
awvwgk merged 1 commit intodftd3:mainfrom
loriab:loriab-patch-1

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@loriab loriab commented Nov 7, 2024

When the new D3 was picked up in QCEngine testing on Windows, it can't find the parameters file. Further below are traces from the conda-forge builds showing relative positioning on Linux and Windows. So I think this patch should fix up Windows, but it hasn't been tested.

dftd3-python              1.2.0           py312h2c12667_1    conda-forge
simple-dftd3              1.2.0                h28841b1_2    conda-forge

File "D:\a\QCEngine\QCEngine\qcengine\programs\empirical_dispersion_resources.py", line 1055, in <module>
    dashcoeff["d3bjatm"]["definitions"].update(_get_d3_definitions("bj"))
                                               ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\a\QCEngine\QCEngine\qcengine\programs\empirical_dispersion_resources.py", line 1052, in _get_d3_definitions
    for key, params in get_all_damping_params([dashlevel]).items()
                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\Miniconda\envs\test\Lib\site-packages\dftd3\parameters.py", line 119, in get_all_damping_params
    _data_base = load_data_base(data_file)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\Miniconda\envs\test\Lib\site-packages\dftd3\parameters.py", line 40, in load_data_base
    with open(name) as fh:
         ^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: 'C:\\Miniconda\\envs\\test\\Lib\\site-packages\\dftd3\\parameters.toml'
ans='C:\\Miniconda\\envs\\test\\Lib\\site-packages\\dftd3\\parameters.toml'
os.path.isfile(ans)=False
Error: Process completed with exit code 1.

a bit of the c-f build record for simple-dftd3 showing where the toml file is installed

024-11-01T09:24:00.7898852Z ?rw-rw-rw- 0/0       7885 2024-11-01 09:19:36 Library/include/s-dftd3/gcc-13.3.0/dftd3_param.mod 
2024-11-01T09:24:00.7902600Z ?rw-rw-rw- 0/0    3129144 2024-11-01 09:19:32 Library/lib/libs-dftd3.a 
2024-11-01T09:24:00.7903454Z ?rw-rw-rw- 0/0     134884 2024-11-01 09:19:28 Library/lib/libs-dftd3.dll.a 
2024-11-01T09:24:00.7904315Z ?rw-rw-rw- 0/0        361 2024-11-01 09:19:15 Library/lib/pkgconfig/s-dftd3.pc 
2024-11-01T09:24:00.7905217Z ?rw-rw-rw- 0/0      35149 2024-10-29 13:11:23 Library/share/licenses/s-dftd3/COPYING 
2024-11-01T09:24:00.7906129Z ?rw-rw-rw- 0/0       7652 2024-10-29 13:11:23 Library/share/licenses/s-dftd3/COPYING.LESSER 
2024-11-01T09:24:00.7907016Z ?rw-rw-rw- 0/0      30754 2024-10-29 13:11:23 Library/share/s-dftd3/parameters.toml 
...
2024-11-04T10:52:46.7506317Z ?rw-rw-rw- 0/0       4396 2024-11-04 10:48:06 Lib/site-packages/dftd3/parameters.py

compare with linux

2024-11-01T09:20:39.0941483Z ?rwxrwxr-x 0/0    2507904 2024-11-01 09:19:20 lib/libs-dftd3.so.1.2.0 
2024-11-01T09:20:39.0941933Z ?rw-rw-r-- 0/0        557 2024-11-01 09:18:48 lib/pkgconfig/s-dftd3.pc 
2024-11-01T09:20:39.0942372Z ?rw-rw-r-- 0/0      35149 2024-10-29 13:11:23 share/licenses/s-dftd3/COPYING 
2024-11-01T09:20:39.0942940Z ?rw-rw-r-- 0/0       7652 2024-10-29 13:11:23 share/licenses/s-dftd3/COPYING.LESSER 
2024-11-01T09:20:39.0943816Z ?rw-rw-r-- 0/0       3209 2024-11-01 09:18:48 share/man/man1/s-dftd3.1 
2024-11-01T09:20:39.0944467Z ?rw-rw-r-- 0/0      30754 2024-10-29 13:11:23 share/s-dftd3/parameters.toml 
...
2024-11-04T10:50:02.0942810Z ?rw-rw-r-- 0/0       4396 2024-11-04 10:48:32 lib/python3.9/site-packages/dftd3/parameters.py

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codecov bot commented Nov 7, 2024 •
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Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 46.13%. Comparing base (3a50cbd) to head (08f6632).
Report is 33 commits behind head on main.

Additional details and impacted files 
@@            Coverage Diff             @@
##             main     #117      +/-   ##
==========================================
- Coverage   48.63%   46.13%   -2.50%     
==========================================
  Files          34       25       -9     
  Lines        3707     2874     -833     
  Branches     1518     1298     -220     
==========================================
- Hits         1803     1326     -477     
+ Misses       1207      970     -237     
+ Partials      697      578     -119

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@awvwgk awvwgk merged commit 85edbc3 into dftd3:main Nov 7, 2024
@loriab loriab deleted the loriab-patch-1 branch November 7, 2024 14:21
@marvinfriede marvinfriede mentioned this pull request Nov 11, 2024
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@loriab @awvwgk