Merge branch 'master' of https://github.com/pawelgoj/Rzadwiazania

Author: pawelgoj

README.md

@@ -98,7 +98,7 @@ calculations:
   covalence: true
 ```
 
-## Also You can use the library associated with this project bond_order_processing
+## Also you can use the library associated with this project bond_order_processing
 
 - <https://github.com/pawelgoj/pyMayCoor/tree/master/main/BondOrderProcessing>
 

pytest-coverage.txt

@@ -6,7 +6,7 @@ collected 53 items
 
 test/test_calculations.py ..................
 test/test_calculations_for_atoms_lists.py ................
-test/test_end_to_end.py Done!, execution time: 6.285319089889526 s
+test/test_end_to_end.py Done!, execution time: 5.233330011367798 s
 python
 .
 test/test_input_data.py .................
@@ -67,4 +67,4 @@ TOTAL
 
 1 file skipped due to complete coverage.
 
-======================= 53 passed, 3 warnings in 25.37s ========================
+======================= 53 passed, 3 warnings in 22.30s ========================

pytest.xml

@@ -1 +1 @@
-<?xml version="1.0" encoding="utf-8"?><testsuites><testsuite name="pytest" errors="0" failures="0" skipped="0" tests="53" time="25.385" timestamp="2023-02-27T20:44:46.306966" hostname="fv-az175-770"><testcase classname="test.test_calculations.TestHistogram" name="test_calculate" time="0.002" /><testcase classname="test.test_calculations.TestHistogram" name="test_to_string" time="0.001" /><testcase classname="test.test_calculations.TestCoordinationNumbers" name="test_calculate[1.7]" time="0.001" /><testcase classname="test.test_calculations.TestCoordinationNumbers" name="test_calculate[INF]" time="0.001" /><testcase classname="test.test_calculations.TestCoordinationNumbers" name="test_to_string" time="0.001" /><testcase classname="test.test_calculations.TestCoordinationNumbers" name="test__get_list_of_coordination_numbers" time="0.000" /><testcase classname="test.test_calculations.TestCoordinationNumbers" name="test_calculate_statistics" time="0.001" /><testcase classname="test.test_calculations.TestQiUnits" name="test_calculate[1.7]" time="0.001" /><testcase classname="test.test_calculations.TestQiUnits" name="test_calculate[INF]" time="0.001" /><testcase classname="test.test_calculations.TestQiUnits" name="test_calculate_statistics" time="0.001" /><testcase classname="test.test_calculations.TestQiUnits" name="test_to_string" time="0.001" /><testcase classname="test.test_calculations.TestConnections" name="test_calculate" time="0.001" /><testcase classname="test.test_calculations.TestConnections" name="test_to_string" time="0.001" /><testcase classname="test.test_calculations.TestBondLength" name="test_calculate" time="2.721" /><testcase classname="test.test_calculations.TestBondLength" name="test_to_string" time="0.001" /><testcase classname="test.test_calculations.TestCovalence" name="test_calculate" time="0.000" /><testcase classname="test.test_calculations.TestCovalence" name="test_to_string" time="0.000" /><testcase classname="test.test_calculations.TestEndToEnd" name="test_end_to_end" time="0.333" /><testcase classname="test.test_calculations_for_atoms_lists.Test_FromPairOfAtoms" name="test__get_unique_atom_symbols" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestHistogramsFromPairOfAtoms" name="test_calculate" time="0.002" /><testcase classname="test.test_calculations_for_atoms_lists.TestHistogramsFromPairOfAtoms" name="test_remove_duplicates" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestHistogramsFromPairOfAtoms" name="test_to_string" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestCoordinationNumbersFromPairOfAtoms" name="test_calculate" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestCoordinationNumbersFromPairOfAtoms" name="test_calculate_statistics" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestCoordinationNumbersFromPairOfAtoms" name="test_to_string" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestConnectionsFromPairOfAtoms" name="test_calculate" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestConnectionsFromPairOfAtoms" name="test_to_string" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestBondLengthFromPairOfAtoms" name="test_calculate" time="6.231" /><testcase classname="test.test_calculations_for_atoms_lists.TestBondLengthFromPairOfAtoms" name="test_to_string" time="6.241" /><testcase classname="test.test_calculations_for_atoms_lists.TestCovalenceFromPairOfAtoms" name="test_calculate" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestCovalenceFromPairOfAtoms" name="test_to_string" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestQiUnitsFromPairOfAtoms" name="test_calculate" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestQiUnitsFromPairOfAtoms" name="test_calculate_statistics" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestQiUnitsFromPairOfAtoms" name="test_to_string" time="0.001" /><testcase classname="test.test_end_to_end.TestEndToEnd" name="test_execute_app_in_cmd[python]" time="6.447" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_populations[0-response0]" time="0.171" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_populations[1-response1]" time="0.181" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_populations[253-response2]" time="0.174" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_populations[254-response3]" time="0.164" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_coordinates_of_atoms[0-response0]" time="0.167" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_coordinates_of_atoms[1-response1]" time="0.157" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_coordinates_of_atoms[253-response2]" time="0.175" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_coordinates_of_atoms[254-response3]" time="0.151" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_mayer_bond_orders" time="0.296" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_unit_cell" time="0.012" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_input_data" time="0.579" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_return_data" time="0.574" /><testcase classname="test.test_input_data.TestMayerBondOrders" name="test_check_atom_symbol_in_MBO[Fe-True]" time="0.001" /><testcase classname="test.test_input_data.TestMayerBondOrders" name="test_check_atom_symbol_in_MBO[X-False]" time="0.001" /><testcase classname="test.test_input_data.TestMayerBondOrders" name="test_get_mayer_bond_orders_list_between_two_atoms" time="0.000" /><testcase classname="test.test_input_data.TestMayerBondOrders" name="test_get_atoms_ids" time="0.000" /><testcase classname="test.test_input_data.TestCoordinatesOfAtoms" name="test_get_distance_between_atoms" time="0.156" /><testcase classname="test.test_settings.TestSettings" name="test_save_data" time="0.006" /></testsuite></testsuites>
+<?xml version="1.0" encoding="utf-8"?><testsuites><testsuite name="pytest" errors="0" failures="0" skipped="0" tests="53" time="22.309" timestamp="2023-03-13T15:32:21.153854" hostname="fv-az244-608"><testcase classname="test.test_calculations.TestHistogram" name="test_calculate" time="0.001" /><testcase classname="test.test_calculations.TestHistogram" name="test_to_string" time="0.001" /><testcase classname="test.test_calculations.TestCoordinationNumbers" name="test_calculate[1.7]" time="0.001" /><testcase classname="test.test_calculations.TestCoordinationNumbers" name="test_calculate[INF]" time="0.000" /><testcase classname="test.test_calculations.TestCoordinationNumbers" name="test_to_string" time="0.000" /><testcase classname="test.test_calculations.TestCoordinationNumbers" name="test__get_list_of_coordination_numbers" time="0.000" /><testcase classname="test.test_calculations.TestCoordinationNumbers" name="test_calculate_statistics" time="0.001" /><testcase classname="test.test_calculations.TestQiUnits" name="test_calculate[1.7]" time="0.000" /><testcase classname="test.test_calculations.TestQiUnits" name="test_calculate[INF]" time="0.000" /><testcase classname="test.test_calculations.TestQiUnits" name="test_calculate_statistics" time="0.000" /><testcase classname="test.test_calculations.TestQiUnits" name="test_to_string" time="0.000" /><testcase classname="test.test_calculations.TestConnections" name="test_calculate" time="0.000" /><testcase classname="test.test_calculations.TestConnections" name="test_to_string" time="0.000" /><testcase classname="test.test_calculations.TestBondLength" name="test_calculate" time="2.460" /><testcase classname="test.test_calculations.TestBondLength" name="test_to_string" time="0.000" /><testcase classname="test.test_calculations.TestCovalence" name="test_calculate" time="0.000" /><testcase classname="test.test_calculations.TestCovalence" name="test_to_string" time="0.000" /><testcase classname="test.test_calculations.TestEndToEnd" name="test_end_to_end" time="0.288" /><testcase classname="test.test_calculations_for_atoms_lists.Test_FromPairOfAtoms" name="test__get_unique_atom_symbols" time="0.000" /><testcase classname="test.test_calculations_for_atoms_lists.TestHistogramsFromPairOfAtoms" name="test_calculate" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestHistogramsFromPairOfAtoms" name="test_remove_duplicates" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestHistogramsFromPairOfAtoms" name="test_to_string" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestCoordinationNumbersFromPairOfAtoms" name="test_calculate" time="0.000" /><testcase classname="test.test_calculations_for_atoms_lists.TestCoordinationNumbersFromPairOfAtoms" name="test_calculate_statistics" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestCoordinationNumbersFromPairOfAtoms" name="test_to_string" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestConnectionsFromPairOfAtoms" name="test_calculate" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestConnectionsFromPairOfAtoms" name="test_to_string" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestBondLengthFromPairOfAtoms" name="test_calculate" time="5.710" /><testcase classname="test.test_calculations_for_atoms_lists.TestBondLengthFromPairOfAtoms" name="test_to_string" time="5.701" /><testcase classname="test.test_calculations_for_atoms_lists.TestCovalenceFromPairOfAtoms" name="test_calculate" time="0.000" /><testcase classname="test.test_calculations_for_atoms_lists.TestCovalenceFromPairOfAtoms" name="test_to_string" time="0.000" /><testcase classname="test.test_calculations_for_atoms_lists.TestQiUnitsFromPairOfAtoms" name="test_calculate" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestQiUnitsFromPairOfAtoms" name="test_calculate_statistics" time="0.001" /><testcase classname="test.test_calculations_for_atoms_lists.TestQiUnitsFromPairOfAtoms" name="test_to_string" time="0.001" /><testcase classname="test.test_end_to_end.TestEndToEnd" name="test_execute_app_in_cmd[python]" time="5.367" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_populations[0-response0]" time="0.129" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_populations[1-response1]" time="0.131" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_populations[253-response2]" time="0.131" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_populations[254-response3]" time="0.131" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_coordinates_of_atoms[0-response0]" time="0.126" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_coordinates_of_atoms[1-response1]" time="0.125" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_coordinates_of_atoms[253-response2]" time="0.128" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_coordinates_of_atoms[254-response3]" time="0.128" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_mayer_bond_orders" time="0.258" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_unit_cell" time="0.008" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_load_input_data" time="0.508" /><testcase classname="test.test_input_data.TestInputDataFromCPMD" name="test_return_data" time="0.508" /><testcase classname="test.test_input_data.TestMayerBondOrders" name="test_check_atom_symbol_in_MBO[Fe-True]" time="0.001" /><testcase classname="test.test_input_data.TestMayerBondOrders" name="test_check_atom_symbol_in_MBO[X-False]" time="0.001" /><testcase classname="test.test_input_data.TestMayerBondOrders" name="test_get_mayer_bond_orders_list_between_two_atoms" time="0.000" /><testcase classname="test.test_input_data.TestMayerBondOrders" name="test_get_atoms_ids" time="0.000" /><testcase classname="test.test_input_data.TestCoordinatesOfAtoms" name="test_get_distance_between_atoms" time="0.133" /><testcase classname="test.test_settings.TestSettings" name="test_save_data" time="0.004" /></testsuite></testsuites>