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Merge remote-tracking branch 'upstream/main'
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dp-yuanyn committed Aug 6, 2024
2 parents f2e3d5e + 424c4c3 commit 8851345
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Showing 3 changed files with 6 additions and 6 deletions.
2 changes: 1 addition & 1 deletion .github/workflows/docker.yml
Original file line number Diff line number Diff line change
Expand Up @@ -36,7 +36,7 @@ jobs:
password: ${{ secrets.DOCKERHUB_PAT }}

- name: build and push container
uses: docker/build-push-action@v5
uses: docker/build-push-action@v6
with:
platforms: linux/amd64
tags: ${{ steps.meta.outputs.tags }}
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2 changes: 1 addition & 1 deletion unidock/src/lib/vina.h
Original file line number Diff line number Diff line change
Expand Up @@ -225,7 +225,7 @@ class Vina {
m_ad4grid.corner1(), m_ad4grid.corner2(), generator, m_verbosity, seed, bias_batch_list);
}
auto end = std::chrono::system_clock::now();
std::cout << "Kernel running time: "
std::cout << "CUDA Kernel running time: "
<< std::chrono::duration_cast<std::chrono::milliseconds>(end - start).count() << std::endl;
done(m_verbosity, 1);
start = std::chrono::system_clock::now();
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8 changes: 4 additions & 4 deletions unidock/src/main/main.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -1012,7 +1012,7 @@ bug reporting, license agreements, and more information. \n";
max_num_lig_pairs = std::max(max_num_lig_pairs,num_lig_pairs_vector.at(i));
}

printf("max_num_atoms%ld\n",max_num_atoms);
printf("max_num_atoms:%ld\n",max_num_atoms);
printf("max_num_torsions:%ld\n",max_num_torsions);
printf("max_num_rigids:%ld\n",max_num_rigids);
printf("max_num_lig_pairs:%ld\n",max_num_lig_pairs);
Expand All @@ -1038,13 +1038,13 @@ bug reporting, license agreements, and more information. \n";
printMaxValues(smallGroup);

std::cout << "Medium Group:" << std::endl;
printMaxValues(mediumGroup);
if (!mediumGroup.empty()) printMaxValues(mediumGroup);

std::cout << "Large Group:" << std::endl;
printMaxValues(largeGroup);
if (!largeGroup.empty()) printMaxValues(largeGroup);

std::cout << "Extra Large Group:" << std::endl;
printMaxValues(extraLargeGroup);
if (!extraLargeGroup.empty()) printMaxValues(extraLargeGroup);
int processed_ligands_smile = 0;
int smile_batch_id = 0;
int processed_ligands_medium = 0;
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