Path |
Digest |
Size |
qcmanybody/__init__.py |
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359 |
qcmanybody/builder.py |
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7313 |
qcmanybody/computer.py |
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|
25911 |
qcmanybody/core.py |
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|
28936 |
qcmanybody/utils.py |
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22473 |
qcmanybody/models/__init__.py |
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|
250 |
qcmanybody/models/generalized_optimization.py |
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|
1615 |
qcmanybody/models/manybody_input_pydv1.py |
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11888 |
qcmanybody/models/manybody_output_pydv1.py |
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17766 |
qcmanybody/tests/README.md |
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2614 |
qcmanybody/tests/__init__.py |
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qcmanybody/tests/addons.py |
sha256=djPI6kBSJPAZWqvVe0Ha1Q4nCtM5xFOActNs9zXGa6o
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2753 |
qcmanybody/tests/common.py |
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3608 |
qcmanybody/tests/generate_component_data.py |
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|
3936 |
qcmanybody/tests/test_computer_he4_multilevel.py |
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43966 |
qcmanybody/tests/test_computer_he4_singlelevel.py |
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37653 |
qcmanybody/tests/test_computer_het4_gradient.py |
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15727 |
qcmanybody/tests/test_core_auxiliary.py |
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9265 |
qcmanybody/tests/test_core_multilevel.py |
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1461 |
qcmanybody/tests/test_core_multilevel_ss.py |
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1630 |
qcmanybody/tests/test_core_singlelevel.py |
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1868 |
qcmanybody/tests/test_examples.py |
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9869 |
qcmanybody/tests/test_optimization.py |
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6637 |
qcmanybody/tests/test_schema_keywords.py |
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13348 |
qcmanybody/tests/test_utils.py |
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15878 |
qcmanybody/tests/utils.py |
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8264 |
qcmanybody/tests/component_data/h2o_trimer_multi_energy_1.json.zst |
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qcmanybody/tests/component_data/h2o_trimer_multi_energy_2.json.zst |
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386 |
qcmanybody/tests/component_data/h2o_trimer_multi_gradient_1.json.zst |
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7612 |
qcmanybody/tests/component_data/h2o_trimer_multi_gradient_2.json.zst |
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qcmanybody/tests/component_data/h2o_trimer_multi_hessian_1.json.zst |
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112168 |
qcmanybody/tests/component_data/h2o_trimer_multi_hessian_2.json.zst |
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qcmanybody/tests/component_data/h2o_trimer_multi_ss_energy_1.json.zst |
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qcmanybody/tests/component_data/h2o_trimer_multi_ss_energy_2.json.zst |
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qcmanybody/tests/component_data/h2o_trimer_multi_ss_gradient_1.json.zst |
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qcmanybody/tests/component_data/h2o_trimer_multi_ss_gradient_2.json.zst |
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qcmanybody/tests/component_data/h2o_trimer_multi_ss_hessian_1.json.zst |
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qcmanybody/tests/component_data/h2o_trimer_multi_ss_hessian_2.json.zst |
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qcmanybody/tests/component_data/h2o_trimer_single_energy_1.json.zst |
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qcmanybody/tests/component_data/h2o_trimer_single_energy_2.json.zst |
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qcmanybody/tests/component_data/h2o_trimer_single_gradient_1.json.zst |
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qcmanybody/tests/component_data/h2o_trimer_single_gradient_2.json.zst |
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qcmanybody/tests/component_data/h2o_trimer_single_hessian_1.json.zst |
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65348 |
qcmanybody/tests/component_data/h2o_trimer_single_hessian_2.json.zst |
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qcmanybody/tests/ref_data/h2o_trimer_multi_gradient_1.inp |
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qcmanybody/tests/ref_data/h2o_trimer_multi_gradient_1.json.zst |
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qcmanybody/tests/ref_data/h2o_trimer_multi_gradient_1.out.zst |
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qcmanybody/tests/ref_data/h2o_trimer_multi_gradient_2.inp |
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qcmanybody/tests/ref_data/h2o_trimer_multi_gradient_2.json.zst |
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qcmanybody/tests/ref_data/h2o_trimer_multi_gradient_2.out.zst |
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qcmanybody/tests/ref_data/h2o_trimer_multi_hessian_1.inp |
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qcmanybody/tests/ref_data/h2o_trimer_multi_hessian_2.inp |
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qcmanybody/tests/ref_data/h2o_trimer_multi_ss_gradient_1.inp |
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qcmanybody/tests/ref_data/h2o_trimer_multi_ss_gradient_1.json.zst |
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qcmanybody/tests/ref_data/h2o_trimer_multi_ss_gradient_1.out.zst |
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qcmanybody/tests/ref_data/h2o_trimer_multi_ss_gradient_2.inp |
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qcmanybody/tests/ref_data/h2o_trimer_multi_ss_gradient_2.json.zst |
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qcmanybody/tests/ref_data/h2o_trimer_multi_ss_gradient_2.out.zst |
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qcmanybody/tests/ref_data/h2o_trimer_multi_ss_hessian_1.inp |
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qcmanybody/tests/ref_data/h2o_trimer_multi_ss_hessian_2.inp |
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qcmanybody/tests/ref_data/h2o_trimer_single_gradient_1.inp |
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qcmanybody/tests/ref_data/h2o_trimer_single_gradient_1.json.zst |
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qcmanybody/tests/ref_data/h2o_trimer_single_gradient_1.out.zst |
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qcmanybody/tests/ref_data/h2o_trimer_single_gradient_2.inp |
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qcmanybody/tests/ref_data/h2o_trimer_single_gradient_2.json.zst |
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qcmanybody/tests/ref_data/h2o_trimer_single_gradient_2.out.zst |
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qcmanybody/tests/ref_data/h2o_trimer_single_hessian_1.inp |
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qcmanybody/tests/ref_data/h2o_trimer_single_hessian_2.inp |
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qcmanybody/tests/ref_data/h2o_trimer_single_hessian_2.json.zst |
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qcmanybody/tests/ref_data/h2o_trimer_single_hessian_2.out.zst |
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qcmanybody-0.3.0.dist-info/LICENSE |
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qcmanybody-0.3.0.dist-info/METADATA |
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qcmanybody-0.3.0.dist-info/WHEEL |
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qcmanybody-0.3.0.dist-info/top_level.txt |
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qcmanybody-0.3.0.dist-info/RECORD |
— |
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