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Locks TA version and fixes initialization error #160

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merged 3 commits into from
Jan 13, 2021

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ryanmrichard
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This PR:

  • updates the CMakeLists.txt so that it uses a specific version of TA,
  • uses the correct TA linear algebra headers, and
  • tweaks the from_sparse_map function to fix an error where it didn't initialize tensors to 0

It's r2g

@ryanmrichard ryanmrichard self-assigned this Jan 12, 2021
@jboschen
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Besides the tensor initialization, there was another small tweak to from_sparse_map that I had in another PR:
https://github.com/NWChemEx-Project/LibChemist/blob/32035ea709f223dcf0bd985563d4a9ac12d5b5e2/libchemist/sparse_map/from_sparse_map.hpp#L100
It fixes the case where the function tries to pull from a zero tile. It could maybe be included here as the other PR isn't finished.

@ryanmrichard
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@jboschen I added that other change too.

jboschen
jboschen previously approved these changes Jan 12, 2021
@hjjvandam
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Codecov Report

Merging #160 (15c708e) into master (32ffccb) will increase coverage by 0.31%.
The diff coverage is 42.82%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #160      +/-   ##
==========================================
+ Coverage    1.14%    1.46%   +0.31%     
==========================================
  Files         291      307      +16     
  Lines      175690   177000    +1310     
  Branches   166695   167194     +499     
==========================================
+ Hits         2014     2593     +579     
- Misses     172441   172831     +390     
- Partials     1235     1576     +341     
Impacted Files Coverage Δ
libchemist/basis_set/ao_basis_set/ao_basis_set.hpp 100.00% <ø> (ø)
libchemist/defaults/bases/3-21++g.cpp 0.00% <0.00%> (ø)
libchemist/defaults/bases/3-21++g_star.cpp 0.00% <0.00%> (ø)
libchemist/defaults/bases/3-21g.cpp 0.00% <0.00%> (ø)
libchemist/defaults/bases/3-21g_star.cpp 0.00% <0.00%> (ø)
...chemist/defaults/bases/3-21g_star_polarization.cpp 0.00% <0.00%> (ø)
libchemist/defaults/bases/3-21gsp.cpp 0.00% <0.00%> (ø)
libchemist/defaults/bases/6-31++g.cpp 0.00% <0.00%> (ø)
libchemist/defaults/bases/6-31++g_star.cpp 0.00% <0.00%> (ø)
libchemist/defaults/bases/6-31++g_star_star-j.cpp 0.00% <0.00%> (ø)
... and 269 more

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@ryanmrichard ryanmrichard merged commit 065a7d3 into master Jan 13, 2021
@ryanmrichard ryanmrichard deleted the update_cmakelists branch January 13, 2021 16:28
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3 participants