From ca86160e03f3b8624f561cb02a07e972d8ff6745 Mon Sep 17 00:00:00 2001 From: "Jonathan M. Waldrop" Date: Mon, 8 Jan 2024 16:35:43 -0600 Subject: [PATCH 1/3] CMakeLists update, tests/cxx/unit -> test/cxx/unit_tests, some refactoring --- CMakeLists.txt | 120 ++++++++++-------- .../__init__.py => cmake/get_nwx_cmake.cmake | 19 ++- include/chemcache/chemcache.hpp | 1 - src/chemcache/atoms/Z_from_sym.cpp | 6 +- src/chemcache/atoms/atoms_average.cpp | 3 +- src/chemcache/atoms/atoms_isotope.cpp | 5 +- src/chemcache/atoms/sym_from_Z.cpp | 6 +- src/chemcache/bases/molecular_basis.cpp | 3 +- src/chemcache/bases/sto-3g.cpp | 3 +- src/chemcache/molecules/molecules.cpp | 4 +- tests/cxx/integration/blank_test.cpp | 27 ---- .../atomic_densities/atomic_densities.cpp | 0 .../atoms/Z_from_sym.cpp | 2 +- .../atoms/atoms_average.cpp | 3 +- .../atoms/atoms_isotope.cpp | 5 +- .../atoms/sym_from_Z.cpp | 2 +- .../chemcache => unit_tests}/bases/bases.cpp | 3 +- .../electronic_configurations.cpp | 0 .../molecules/molecules.cpp | 4 +- .../chemcache => unit_tests}/test_main.cpp | 0 20 files changed, 120 insertions(+), 96 deletions(-) rename tests/cxx/unit/chemcache/__init__.py => cmake/get_nwx_cmake.cmake (56%) delete mode 100644 tests/cxx/integration/blank_test.cpp rename tests/cxx/{unit/chemcache => unit_tests}/atomic_densities/atomic_densities.cpp (100%) rename tests/cxx/{unit/chemcache => unit_tests}/atoms/Z_from_sym.cpp (96%) rename tests/cxx/{unit/chemcache => unit_tests}/atoms/atoms_average.cpp (96%) rename tests/cxx/{unit/chemcache => unit_tests}/atoms/atoms_isotope.cpp (95%) rename tests/cxx/{unit/chemcache => unit_tests}/atoms/sym_from_Z.cpp (96%) rename tests/cxx/{unit/chemcache => unit_tests}/bases/bases.cpp (98%) rename tests/cxx/{unit/chemcache => unit_tests}/electronic_configurations/electronic_configurations.cpp (100%) rename tests/cxx/{unit/chemcache => unit_tests}/molecules/molecules.cpp (95%) rename tests/cxx/{unit/chemcache => unit_tests}/test_main.cpp (100%) diff --git a/CMakeLists.txt b/CMakeLists.txt index 2edb836f..0577ca2d 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -13,98 +13,118 @@ # limitations under the License. cmake_minimum_required(VERSION 3.14) -set(VERSION 1.0.0) #TODO: Get from git -project(chemcache VERSION "${VERSION}" LANGUAGES CXX) -include(FetchContent) -FetchContent_Declare( - nwx_cmake - GIT_REPOSITORY https://github.com/NWChemEx/NWXCMake -) -FetchContent_MakeAvailable(nwx_cmake) -list(APPEND CMAKE_MODULE_PATH "${nwx_cmake_SOURCE_DIR}/cmake") +#Downloads common CMake modules used throughout NWChemEx +include(cmake/get_nwx_cmake.cmake) -set( - CMAKE_MODULE_PATH "${CMAKE_MODULE_PATH}" "${PROJECT_SOURCE_DIR}/cmake" - CACHE STRING "" FORCE -) +#Sets the version to whatever git thinks it is +include(get_version_from_git) +get_version_from_git(chemcache_version "${CMAKE_CURRENT_LIST_DIR}") +project(chemcache VERSION "${chemcache_version}" LANGUAGES CXX) +include(nwx_versions) include(get_cmaize) include(nwx_cxx_api_docs) -# Work out the project paths -set(project_inc_dir "${CMAKE_CURRENT_LIST_DIR}/include/${PROJECT_NAME}") -set(project_src_dir "${CMAKE_CURRENT_LIST_DIR}/src/${PROJECT_NAME}") +### Paths ### +set(CHEMCACHE_SOURCE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/src") +set(CHEMCACHE_INCLUDE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/include") +set(CHEMCACHE_TESTS_DIR "${CMAKE_CURRENT_SOURCE_DIR}/tests") +set(CHEMCACHE_EXP_DIR "${CMAKE_CURRENT_SOURCE_DIR}/experimental") + +nwx_cxx_api_docs("${CHEMCACHE_SOURCE_DIR}" "${CHEMCACHE_INCLUDE_DIR}") ### Options ### -option(BUILD_TESTING "Should we build the tests?" OFF) -option(BUILD_DOCS "Should we build the documentation?" OFF) -option( - ONLY_BUILD_DOCS - "If enabled and BUILD_DOCS is true no libraries will be built" OFF +cmaize_option_list( + BUILD_TESTING OFF "Should we build the tests?" + BUILD_PYBIND11_PYBINDINGS OFF "Build pybind11 python3 bindings?" + ENABLE_EXPERIMENTAL_FEATURES OFF "Build features which are not 1.0-ed yet?" ) -option(BUILD_PYBIND11_PYBINDINGS "Use pybind11 to build Python3 bindings?" OFF) -option(BUILD_CPPYY_PYBINDINGS "Use Cppyy to build Python3 bindings?" OFF) - -# Generate C++ API documentation, if BUILD_DOCS is set -nwx_cxx_api_docs("${project_inc_dir}") cmaize_find_or_build_dependency( simde URL github.com/NWChemEx/SimDE PRIVATE TRUE + VERSION ${NWX_SIMDE_VERSION} BUILD_TARGET simde FIND_TARGET nwx::simde CMAKE_ARGS BUILD_TESTING=OFF + BUILD_PYBIND11_PYBINDINGS=${BUILD_PYBIND11_PYBINDINGS} + ENABLE_EXPERIMENTAL_FEATURES=${ENABLE_EXPERIMENTAL_FEATURES} ) cmaize_add_library( ${PROJECT_NAME} - SOURCE_DIR "${project_src_dir}" - INCLUDE_DIRS "${project_inc_dir}" - DEPENDS nwx::simde + SOURCE_DIR "${CHEMCACHE_SOURCE_DIR}/${PROJECT_NAME}" + INCLUDE_DIRS "${CHEMCACHE_INCLUDE_DIR}/${PROJECT_NAME}" + DEPENDS simde ) +if("${ENABLE_EXPERIMENTAL_FEATURES}") + + cmaize_add_library( + experimental_${PROJECT_NAME} + SOURCE_DIR "${CHEMCACHE_EXP_DIR}/src/${PROJECT_NAME}" + INCLUDE_DIRS "${CHEMCACHE_EXP_DIR}/include/${PROJECT_NAME}" + DEPENDS ${PROJECT_NAME} + ) + +else() + add_library(experimental_${PROJECT_NAME} INTERFACE) +endif() + +# N.B. this is a no-op if BUILD_PYBIND11_PYBINDINGS is not turned on include(nwx_pybind11) nwx_add_pybind11_module( ${PROJECT_NAME} - SOURCE_DIR "${CMAKE_CURRENT_LIST_DIR}/src/python" + SOURCE_DIR "${CHEMCACHE_SOURCE_DIR}/python" DEPENDS "${PROJECT_NAME}" ) -include(nwx_python_mods) -cppyy_make_python_package(PACKAGE chemcache NAMESPACES chemcache DEPPACKAGES simde ) - if("${BUILD_TESTING}") - set(CXX_TEST_DIR "${CMAKE_CURRENT_LIST_DIR}/tests/cxx") - set(PYTHON_TEST_DIR "${CMAKE_CURRENT_LIST_DIR}/tests/python") + set(CXX_TEST_DIR ${CHEMCACHE_TESTS_DIR}/cxx) + set(PYTHON_TEST_DIR ${CHEMCACHE_TESTS_DIR}/python) + cmaize_find_or_build_dependency( Catch2 URL github.com/catchorg/Catch2 BUILD_TARGET Catch2 FIND_TARGET Catch2::Catch2 - VERSION v2.x + VERSION ${NWX_CATCH2_VERSION} ) + cmaize_add_tests( test_unit_${PROJECT_NAME} - SOURCE_DIR "${CXX_TEST_DIR}/unit" - INCLUDE_DIRS "${project_src_dir}" - DEPENDS Catch2 ${PROJECT_NAME} - ) - cmaize_add_tests( - test_integration_${PROJECT_NAME} - SOURCE_DIR "${CXX_TEST_DIR}/integration" - INCLUDE_DIRS "${project_src_dir}" + SOURCE_DIR "${CXX_TEST_DIR}/unit_tests" + INCLUDE_DIRS "${CHEMCACHE_SOURCE_DIR}/${PROJECT_NAME}" DEPENDS Catch2 ${PROJECT_NAME} ) - # Based on previous comment, not sure this test actually worked. - #nwx_pybind11_tests( - #scrape_bse ${PYTHON_TEST_DIR}/reference_data/test_scrape_bse.py - #) + + # N.B. these are no-ops if BUILD_PYBIND11_PYBINDINGS is not turned on nwx_pybind11_tests( - py_chem_cache ${PYTHON_TEST_DIR}/unit_tests/test_chemcache.py + py_chem_cache "${PYTHON_TEST_DIR}/unit_tests/test_chemcache.py" SUBMODULES parallelzone pluginplay chemist simde ) + + if("${ENABLE_EXPERIMENTAL_FEATURES}") + + cmaize_add_tests( + test_unit_experimental_${PROJECT_NAME} + SOURCE_DIR "${CHEMCACHE_EXP_DIR}/tests/cxx/unit_tests" + INCLUDE_DIRS "${CHEMCACHE_EXP_DIR}/src/${PROJECT_NAME}" + DEPENDS Catch2::Catch2 experimental_${PROJECT_NAME} + ) + + nwx_pybind11_tests( + py_experimental_${PROJECT_NAME} + "${CHEMCACHE_EXP_DIR}/tests/python/unit_tests/test_python.py" + SUBMODULES pluginplay chemist parallelzone + ) + + endif() + endif() -cmaize_add_package(${PROJECT_NAME} NAMESPACE nwx::) +cmaize_add_package( + ${PROJECT_NAME} experimental_${PROJECT_NAME} NAMESPACE nwx:: +) diff --git a/tests/cxx/unit/chemcache/__init__.py b/cmake/get_nwx_cmake.cmake similarity index 56% rename from tests/cxx/unit/chemcache/__init__.py rename to cmake/get_nwx_cmake.cmake index 59859a6f..c99674d9 100644 --- a/tests/cxx/unit/chemcache/__init__.py +++ b/cmake/get_nwx_cmake.cmake @@ -1,4 +1,4 @@ -# Copyright 2022 NWChemEx-Project +# Copyright 2024 NWChemEx-Project # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. @@ -12,3 +12,20 @@ # See the License for the specific language governing permissions and # limitations under the License. +include_guard() + +macro(get_nwx_cmake) + include(FetchContent) + FetchContent_Declare( + nwx_cmake + GIT_REPOSITORY https://github.com/NWChemEx/NWXCMake + ) + FetchContent_MakeAvailable(nwx_cmake) + set( + CMAKE_MODULE_PATH "${CMAKE_MODULE_PATH}" "${nwx_cmake_SOURCE_DIR}/cmake" + CACHE STRING "" + FORCE + ) +endmacro() + +get_nwx_cmake() diff --git a/include/chemcache/chemcache.hpp b/include/chemcache/chemcache.hpp index 551ac8f6..677a5004 100644 --- a/include/chemcache/chemcache.hpp +++ b/include/chemcache/chemcache.hpp @@ -26,4 +26,3 @@ #pragma once #include "chemcache_mm.hpp" -#include diff --git a/src/chemcache/atoms/Z_from_sym.cpp b/src/chemcache/atoms/Z_from_sym.cpp index 727e51c3..90d4485e 100644 --- a/src/chemcache/atoms/Z_from_sym.cpp +++ b/src/chemcache/atoms/Z_from_sym.cpp @@ -22,11 +22,13 @@ */ #include "atoms.hpp" -#include +#include +#include namespace chemcache { using z_pt = simde::ZFromSymbol; +using z_t = simde::type::atomic_number; static constexpr auto module_desc = R"( Atomic Number from Atomic Symbol @@ -41,7 +43,7 @@ MODULE_CTOR(Z_from_sym) { satisfies_property_type(); } MODULE_RUN(Z_from_sym) { const auto& [sym] = z_pt::unwrap_inputs(inputs); - simde::type::atomic_number Z; + z_t Z; if(sym == "H") { Z = 1; } else if(sym == "O") { diff --git a/src/chemcache/atoms/atoms_average.cpp b/src/chemcache/atoms/atoms_average.cpp index 0ce32024..de62bcf5 100644 --- a/src/chemcache/atoms/atoms_average.cpp +++ b/src/chemcache/atoms/atoms_average.cpp @@ -22,7 +22,8 @@ */ #include "atoms.hpp" -#include +#include +#include namespace chemcache { diff --git a/src/chemcache/atoms/atoms_isotope.cpp b/src/chemcache/atoms/atoms_isotope.cpp index ebe72b06..da1935ad 100644 --- a/src/chemcache/atoms/atoms_isotope.cpp +++ b/src/chemcache/atoms/atoms_isotope.cpp @@ -22,11 +22,12 @@ */ #include "atoms.hpp" -#include +#include +#include namespace chemcache { -using size_t = simde::type::size; +using size_t = std::size_t; using isotope_pt = simde::Atom>; using atom_t = simde::type::atom; diff --git a/src/chemcache/atoms/sym_from_Z.cpp b/src/chemcache/atoms/sym_from_Z.cpp index f0a7ed20..8193177f 100644 --- a/src/chemcache/atoms/sym_from_Z.cpp +++ b/src/chemcache/atoms/sym_from_Z.cpp @@ -22,11 +22,13 @@ */ #include "atoms.hpp" -#include +#include +#include namespace chemcache { using sym_pt = simde::SymbolFromZ; +using sym_t = simde::type::atomic_symbol; static constexpr auto module_desc = R"( Atomic Symbol from Atomic Number @@ -44,7 +46,7 @@ MODULE_CTOR(sym_from_Z) { MODULE_RUN(sym_from_Z) { const auto& [Z] = sym_pt::unwrap_inputs(inputs); - simde::type::atomic_symbol sym; + sym_t sym; if(Z == 1) { sym = "H"; } else if(Z == 8) { diff --git a/src/chemcache/bases/molecular_basis.cpp b/src/chemcache/bases/molecular_basis.cpp index 8bee5b06..8f1cc5d1 100644 --- a/src/chemcache/bases/molecular_basis.cpp +++ b/src/chemcache/bases/molecular_basis.cpp @@ -15,7 +15,8 @@ */ #include "bases.hpp" -#include +#include +#include namespace chemcache { diff --git a/src/chemcache/bases/sto-3g.cpp b/src/chemcache/bases/sto-3g.cpp index c285b50c..56cfbbf8 100644 --- a/src/chemcache/bases/sto-3g.cpp +++ b/src/chemcache/bases/sto-3g.cpp @@ -22,7 +22,8 @@ */ #include "bases.hpp" -#include +#include +#include namespace chemcache { diff --git a/src/chemcache/molecules/molecules.cpp b/src/chemcache/molecules/molecules.cpp index 2f991821..a74f950f 100644 --- a/src/chemcache/molecules/molecules.cpp +++ b/src/chemcache/molecules/molecules.cpp @@ -22,7 +22,9 @@ */ #include "molecules.hpp" -#include +#include +#include +#include namespace chemcache { diff --git a/tests/cxx/integration/blank_test.cpp b/tests/cxx/integration/blank_test.cpp deleted file mode 100644 index f0e48aac..00000000 --- a/tests/cxx/integration/blank_test.cpp +++ /dev/null @@ -1,27 +0,0 @@ -/* - * Copyright 2023 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -#define CATCH_CONFIG_MAIN -#include -#include - -int print_and_return(int ii) { - std::cout << "This is only a blank model for an integration test." - << std::endl; - return 0; -} - -TEST_CASE("Blank test", "[classic]") { REQUIRE(print_and_return(0) == 0); } diff --git a/tests/cxx/unit/chemcache/atomic_densities/atomic_densities.cpp b/tests/cxx/unit_tests/atomic_densities/atomic_densities.cpp similarity index 100% rename from tests/cxx/unit/chemcache/atomic_densities/atomic_densities.cpp rename to tests/cxx/unit_tests/atomic_densities/atomic_densities.cpp diff --git a/tests/cxx/unit/chemcache/atoms/Z_from_sym.cpp b/tests/cxx/unit_tests/atoms/Z_from_sym.cpp similarity index 96% rename from tests/cxx/unit/chemcache/atoms/Z_from_sym.cpp rename to tests/cxx/unit_tests/atoms/Z_from_sym.cpp index c1d33839..213e02be 100644 --- a/tests/cxx/unit/chemcache/atoms/Z_from_sym.cpp +++ b/tests/cxx/unit_tests/atoms/Z_from_sym.cpp @@ -16,7 +16,7 @@ #include "chemcache/chemcache.hpp" #include -#include +#include using z_pt = simde::ZFromSymbol; diff --git a/tests/cxx/unit/chemcache/atoms/atoms_average.cpp b/tests/cxx/unit_tests/atoms/atoms_average.cpp similarity index 96% rename from tests/cxx/unit/chemcache/atoms/atoms_average.cpp rename to tests/cxx/unit_tests/atoms/atoms_average.cpp index 07c8ff5b..f5b82adc 100644 --- a/tests/cxx/unit/chemcache/atoms/atoms_average.cpp +++ b/tests/cxx/unit_tests/atoms/atoms_average.cpp @@ -16,7 +16,8 @@ #include "chemcache/chemcache.hpp" #include -#include +#include +#include using atom_pt = simde::AtomFromZ; using atom_t = simde::type::atom; diff --git a/tests/cxx/unit/chemcache/atoms/atoms_isotope.cpp b/tests/cxx/unit_tests/atoms/atoms_isotope.cpp similarity index 95% rename from tests/cxx/unit/chemcache/atoms/atoms_isotope.cpp rename to tests/cxx/unit_tests/atoms/atoms_isotope.cpp index 1caba362..b98760cd 100644 --- a/tests/cxx/unit/chemcache/atoms/atoms_isotope.cpp +++ b/tests/cxx/unit_tests/atoms/atoms_isotope.cpp @@ -16,9 +16,10 @@ #include "chemcache/chemcache.hpp" #include -#include +#include +#include -using size_t = simde::type::size; +using size_t = std::size_t; using input_t = std::pair; using isotope_pt = simde::Atom; using atom_t = simde::type::atom; diff --git a/tests/cxx/unit/chemcache/atoms/sym_from_Z.cpp b/tests/cxx/unit_tests/atoms/sym_from_Z.cpp similarity index 96% rename from tests/cxx/unit/chemcache/atoms/sym_from_Z.cpp rename to tests/cxx/unit_tests/atoms/sym_from_Z.cpp index 10bbc65d..bfc5cecd 100644 --- a/tests/cxx/unit/chemcache/atoms/sym_from_Z.cpp +++ b/tests/cxx/unit_tests/atoms/sym_from_Z.cpp @@ -16,7 +16,7 @@ #include "chemcache/chemcache.hpp" #include -#include +#include using sym_pt = simde::SymbolFromZ; diff --git a/tests/cxx/unit/chemcache/bases/bases.cpp b/tests/cxx/unit_tests/bases/bases.cpp similarity index 98% rename from tests/cxx/unit/chemcache/bases/bases.cpp rename to tests/cxx/unit_tests/bases/bases.cpp index d031abfb..dbdb06ed 100644 --- a/tests/cxx/unit/chemcache/bases/bases.cpp +++ b/tests/cxx/unit_tests/bases/bases.cpp @@ -16,7 +16,8 @@ #include "chemcache/chemcache.hpp" #include -#include +#include +#include using atomic_basis_pt = simde::AtomicBasisSetFromZ; using atomic_basis_t = simde::type::atomic_basis_set; diff --git a/tests/cxx/unit/chemcache/electronic_configurations/electronic_configurations.cpp b/tests/cxx/unit_tests/electronic_configurations/electronic_configurations.cpp similarity index 100% rename from tests/cxx/unit/chemcache/electronic_configurations/electronic_configurations.cpp rename to tests/cxx/unit_tests/electronic_configurations/electronic_configurations.cpp diff --git a/tests/cxx/unit/chemcache/molecules/molecules.cpp b/tests/cxx/unit_tests/molecules/molecules.cpp similarity index 95% rename from tests/cxx/unit/chemcache/molecules/molecules.cpp rename to tests/cxx/unit_tests/molecules/molecules.cpp index 4e7e9632..1b0ccf6e 100644 --- a/tests/cxx/unit/chemcache/molecules/molecules.cpp +++ b/tests/cxx/unit_tests/molecules/molecules.cpp @@ -16,7 +16,9 @@ #include "chemcache/chemcache.hpp" #include -#include +#include +#include +#include using molecule_pt = simde::MoleculeFromString; using atom_pt = simde::AtomFromZ; diff --git a/tests/cxx/unit/chemcache/test_main.cpp b/tests/cxx/unit_tests/test_main.cpp similarity index 100% rename from tests/cxx/unit/chemcache/test_main.cpp rename to tests/cxx/unit_tests/test_main.cpp From 54e31f6db0ecd7934eb0bfb6753016e3737e2971 Mon Sep 17 00:00:00 2001 From: "Jonathan M. Waldrop" Date: Tue, 9 Jan 2024 12:51:48 -0600 Subject: [PATCH 2/3] move files to experimental, fix tests, update python scripts --- .../include/chemcache_experimental.hpp | 28 + .../include/chemcache_experimental_mm.hpp | 26 + .../atomic_densities/atomic_densities.hpp | 0 .../chemcache/atomic_densities/sto-3g.cpp | 0 .../chemcache/chemcache_experimental_mm.cpp | 35 + .../electronic_configurations.cpp | 0 .../electronic_configurations.hpp | 0 .../atomic_densities/atomic_densities.cpp | 0 .../electronic_configurations.cpp | 0 reference_data/generate_atomicinfo.py | 20 +- reference_data/generate_basis.py | 3 +- reference_data/generate_molecules.py | 4 +- src/chemcache/chemcache_mm.cpp | 4 - tests/cxx/unit_tests/test_main.cpp | 7 +- tests/data/3-21g.nw | 1210 ----------------- .../unit_tests/atomic_densities/__init__.py | 14 - .../atomic_densities/test_atomic_densities.py | 32 - 17 files changed, 109 insertions(+), 1274 deletions(-) create mode 100644 experimental/include/chemcache_experimental.hpp create mode 100644 experimental/include/chemcache_experimental_mm.hpp rename {src => experimental/src}/chemcache/atomic_densities/atomic_densities.hpp (100%) rename {src => experimental/src}/chemcache/atomic_densities/sto-3g.cpp (100%) create mode 100644 experimental/src/chemcache/chemcache_experimental_mm.cpp rename {src => experimental/src}/chemcache/electronic_configurations/electronic_configurations.cpp (100%) rename {src => experimental/src}/chemcache/electronic_configurations/electronic_configurations.hpp (100%) rename {tests/cxx => experimental/tests}/unit_tests/atomic_densities/atomic_densities.cpp (100%) rename {tests/cxx => experimental/tests}/unit_tests/electronic_configurations/electronic_configurations.cpp (100%) delete mode 100644 tests/data/3-21g.nw delete mode 100644 tests/python/unit_tests/atomic_densities/__init__.py delete mode 100644 tests/python/unit_tests/atomic_densities/test_atomic_densities.py diff --git a/experimental/include/chemcache_experimental.hpp b/experimental/include/chemcache_experimental.hpp new file mode 100644 index 00000000..46d57744 --- /dev/null +++ b/experimental/include/chemcache_experimental.hpp @@ -0,0 +1,28 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/** + * @file chemcache.hpp + * + * This is the main header of the chemcache library, defining the public API + * of the library. This file should NOT be included in any other chemcache + * header files, source files, or tests (except tests/chemcache.cpp, which + * tests the functions defined in this header file). + */ + +#pragma once + +#include "chemcache_experimental_mm.hpp" diff --git a/experimental/include/chemcache_experimental_mm.hpp b/experimental/include/chemcache_experimental_mm.hpp new file mode 100644 index 00000000..848727f9 --- /dev/null +++ b/experimental/include/chemcache_experimental_mm.hpp @@ -0,0 +1,26 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +#pragma once +#include + +namespace chemcache { +/** @brief Loads the modules contained in the experimental ChemCache module + * collection into the provided ModuleManager instance. + */ +void load_experimental_modules(pluginplay::ModuleManager& mm); + +} // namespace chemcache \ No newline at end of file diff --git a/src/chemcache/atomic_densities/atomic_densities.hpp b/experimental/src/chemcache/atomic_densities/atomic_densities.hpp similarity index 100% rename from src/chemcache/atomic_densities/atomic_densities.hpp rename to experimental/src/chemcache/atomic_densities/atomic_densities.hpp diff --git a/src/chemcache/atomic_densities/sto-3g.cpp b/experimental/src/chemcache/atomic_densities/sto-3g.cpp similarity index 100% rename from src/chemcache/atomic_densities/sto-3g.cpp rename to experimental/src/chemcache/atomic_densities/sto-3g.cpp diff --git a/experimental/src/chemcache/chemcache_experimental_mm.cpp b/experimental/src/chemcache/chemcache_experimental_mm.cpp new file mode 100644 index 00000000..1a3e7051 --- /dev/null +++ b/experimental/src/chemcache/chemcache_experimental_mm.cpp @@ -0,0 +1,35 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +#include "atomic_densities/atomic_densities.hpp" +#include "chemcache/chemcache_experimental_mm.hpp" +#include "electronic_configurations/electronic_configurations.hpp" + +namespace chemcache { + +inline void set_defaults(pluginplay::ModuleManager& mm) { + // Default submodules between collections can be set here +} + +void load_experimental_modules(pluginplay::ModuleManager& mm) { + // Add subcollection load calls here + atom_dm_mods::load_modules(mm); + elec_config_mods::load_modules(mm); + + set_defaults(mm); +} + +} // namespace chemcache \ No newline at end of file diff --git a/src/chemcache/electronic_configurations/electronic_configurations.cpp b/experimental/src/chemcache/electronic_configurations/electronic_configurations.cpp similarity index 100% rename from src/chemcache/electronic_configurations/electronic_configurations.cpp rename to experimental/src/chemcache/electronic_configurations/electronic_configurations.cpp diff --git a/src/chemcache/electronic_configurations/electronic_configurations.hpp b/experimental/src/chemcache/electronic_configurations/electronic_configurations.hpp similarity index 100% rename from src/chemcache/electronic_configurations/electronic_configurations.hpp rename to experimental/src/chemcache/electronic_configurations/electronic_configurations.hpp diff --git a/tests/cxx/unit_tests/atomic_densities/atomic_densities.cpp b/experimental/tests/unit_tests/atomic_densities/atomic_densities.cpp similarity index 100% rename from tests/cxx/unit_tests/atomic_densities/atomic_densities.cpp rename to experimental/tests/unit_tests/atomic_densities/atomic_densities.cpp diff --git a/tests/cxx/unit_tests/electronic_configurations/electronic_configurations.cpp b/experimental/tests/unit_tests/electronic_configurations/electronic_configurations.cpp similarity index 100% rename from tests/cxx/unit_tests/electronic_configurations/electronic_configurations.cpp rename to experimental/tests/unit_tests/electronic_configurations/electronic_configurations.cpp diff --git a/reference_data/generate_atomicinfo.py b/reference_data/generate_atomicinfo.py index 388448c0..ce414fd9 100644 --- a/reference_data/generate_atomicinfo.py +++ b/reference_data/generate_atomicinfo.py @@ -218,11 +218,13 @@ def _write_z_from_sym(out_dir: str, amu2me: float, atoms: dict) -> None: # The template we'll be filling values into src_template = ''' #include "atoms.hpp" -#include +#include +#include namespace chemcache {{ using z_pt = simde::ZFromSymbol; +using z_t = simde::type::atomic_number; static constexpr auto module_desc = R"( Atomic Number from Atomic Symbol @@ -237,7 +239,7 @@ def _write_z_from_sym(out_dir: str, amu2me: float, atoms: dict) -> None: MODULE_RUN(Z_from_sym) {{ const auto& [sym] = z_pt::unwrap_inputs(inputs); - simde::type::atomic_number Z; + z_t Z; {entries} else {{ throw std::out_of_range("Z not available for Symbol"); }} @@ -281,11 +283,13 @@ def _write_sym_from_z(out_dir: str, amu2me: float, atoms: dict) -> None: # The template we'll be filling values into src_template = ''' #include "atoms.hpp" -#include +#include +#include namespace chemcache {{ using sym_pt = simde::SymbolFromZ; +using sym_t = simde::type::atomic_symbol; static constexpr auto module_desc = R"( Atomic Symbol from Atomic Number @@ -303,7 +307,7 @@ def _write_sym_from_z(out_dir: str, amu2me: float, atoms: dict) -> None: MODULE_RUN(sym_from_Z) {{ const auto& [Z] = sym_pt::unwrap_inputs(inputs); - simde::type::atomic_symbol sym; + sym_t sym; {entries} else {{ throw std::out_of_range("Symbol not available for Z"); }} @@ -347,7 +351,8 @@ def _write_atoms_average(out_dir: str, amu2me: float, atoms: dict) -> None: # The template we'll be filling values into src_template = ''' #include "atoms.hpp" -#include +#include +#include namespace chemcache {{ @@ -419,11 +424,12 @@ def _write_atoms_isotope(out_dir: str, amu2me: float, atoms: dict) -> None: # The template we'll be filling values into src_template = ''' #include "atoms.hpp" -#include +#include +#include namespace chemcache {{ -using size_t = simde::type::size; +using size_t = std::size_t; using isotope_pt = simde::Atom>; using atom_t = simde::type::atom; diff --git a/reference_data/generate_basis.py b/reference_data/generate_basis.py index 883ff267..d5accedf 100644 --- a/reference_data/generate_basis.py +++ b/reference_data/generate_basis.py @@ -133,7 +133,8 @@ def _write_basis_files(out_file: str, bs_name: str, basis_set: dict, source_template = ''' #include "bases.hpp" -#include +#include +#include namespace chemcache {{ diff --git a/reference_data/generate_molecules.py b/reference_data/generate_molecules.py index 99c3695d..cc6ac14e 100644 --- a/reference_data/generate_molecules.py +++ b/reference_data/generate_molecules.py @@ -215,7 +215,9 @@ def _write_load_molecules(src_dir: str, mols: dict, tab: str = " ") -> None: # The template we'll be filling values into src_template = ''' #include "molecules.hpp" -#include +#include +#include +#include namespace chemcache {{ diff --git a/src/chemcache/chemcache_mm.cpp b/src/chemcache/chemcache_mm.cpp index 2bade2e7..d29dbb27 100644 --- a/src/chemcache/chemcache_mm.cpp +++ b/src/chemcache/chemcache_mm.cpp @@ -14,11 +14,9 @@ * limitations under the License. */ -#include "atomic_densities/atomic_densities.hpp" #include "atoms/atoms.hpp" #include "bases/bases.hpp" #include "chemcache/chemcache_mm.hpp" -#include "electronic_configurations/electronic_configurations.hpp" #include "molecules/molecules.hpp" namespace chemcache { @@ -32,8 +30,6 @@ void load_modules(pluginplay::ModuleManager& mm) { // Add subcollection load calls here atom_mods::load_modules(mm); bases_mods::load_modules(mm); - atom_dm_mods::load_modules(mm); - elec_config_mods::load_modules(mm); molecule_mods::load_modules(mm); set_defaults(mm); diff --git a/tests/cxx/unit_tests/test_main.cpp b/tests/cxx/unit_tests/test_main.cpp index e687b977..a120b197 100644 --- a/tests/cxx/unit_tests/test_main.cpp +++ b/tests/cxx/unit_tests/test_main.cpp @@ -16,13 +16,10 @@ #define CATCH_CONFIG_RUNNER #include -#include +#include int main(int argc, char* argv[]) { - auto& world = TA::initialize(argc, argv); - + auto rt = parallelzone::runtime::RuntimeView(argc, argv); int res = Catch::Session().run(argc, argv); - - TA::finalize(); return res; } \ No newline at end of file diff --git a/tests/data/3-21g.nw b/tests/data/3-21g.nw deleted file mode 100644 index 8063aad9..00000000 --- a/tests/data/3-21g.nw +++ /dev/null @@ -1,1210 +0,0 @@ -#---------------------------------------------------------------------- -# Basis Set Exchange -# Version v0.8.13 -# https://www.basissetexchange.org -#---------------------------------------------------------------------- -# Basis set: 3-21G -# Description: 3-21G Split-valence basis set -# Role: orbital -# Version: 1 (Data from Gaussian 09) -#---------------------------------------------------------------------- - - -BASIS "ao basis" PRINT -#BASIS SET: (3s) -> [2s] -H S - 0.5447178000E+01 0.1562849787E+00 - 0.8245472400E+00 0.9046908767E+00 -H S - 0.1831915800E+00 1.0000000 -#BASIS SET: (3s) -> [2s] -He S - 0.1362670000E+02 0.1752298718E+00 - 0.1999350000E+01 0.8934823465E+00 -He S - 0.3829930000E+00 1.0000000 -#BASIS SET: (6s,3p) -> [3s,2p] -Li S - 0.3683820000E+02 0.6966866381E-01 - 0.5481720000E+01 0.3813463493E+00 - 0.1113270000E+01 0.6817026244E+00 -Li SP - 0.5402050000E+00 -0.2631264058E+00 0.1615459708E+00 - 0.1022550000E+00 0.1143387418E+01 0.9156628347E+00 -Li SP - 0.2856450000E-01 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (6s,3p) -> [3s,2p] -Be S - 0.7188760000E+02 0.6442630975E-01 - 0.1072890000E+02 0.3660960554E+00 - 0.2222050000E+01 0.6959341053E+00 -Be SP - 0.1295480000E+01 -0.4210640659E+00 0.2051319237E+00 - 0.2688810000E+00 0.1224070192E+01 0.8825276719E+00 -Be SP - 0.7735010000E-01 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (6s,3p) -> [3s,2p] -B S - 0.1164340000E+03 0.6296046589E-01 - 0.1743140000E+02 0.3633038032E+00 - 0.3680160000E+01 0.6972546223E+00 -B SP - 0.2281870000E+01 -0.3686634773E+00 0.2311519023E+00 - 0.4652480000E+00 0.1199444806E+01 0.8667636337E+00 -B SP - 0.1243280000E+00 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (6s,3p) -> [3s,2p] -C S - 0.1722560000E+03 0.6176690738E-01 - 0.2591090000E+02 0.3587940429E+00 - 0.5533350000E+01 0.7007130837E+00 -C SP - 0.3664980000E+01 -0.3958951621E+00 0.2364599466E+00 - 0.7705450000E+00 0.1215834356E+01 0.8606188057E+00 -C SP - 0.1958570000E+00 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (6s,3p) -> [3s,2p] -N S - 0.2427660000E+03 0.5986570051E-01 - 0.3648510000E+02 0.3529550030E+00 - 0.7814490000E+01 0.7065130060E+00 -N SP - 0.5425220000E+01 -0.4133000774E+00 0.2379720162E+00 - 0.1149150000E+01 0.1224417267E+01 0.8589530586E+00 -N SP - 0.2832050000E+00 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (6s,3p) -> [3s,2p] -O S - 0.3220370000E+03 0.5923939339E-01 - 0.4843080000E+02 0.3514999608E+00 - 0.1042060000E+02 0.7076579210E+00 -O SP - 0.7402940000E+01 -0.4044535832E+00 0.2445861070E+00 - 0.1576200000E+01 0.1221561761E+01 0.8539553735E+00 -O SP - 0.3736840000E+00 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (6s,3p) -> [3s,2p] -F S - 0.4138010000E+03 0.5854830293E-01 - 0.6224460000E+02 0.3493080175E+00 - 0.1343400000E+02 0.7096320355E+00 -F SP - 0.9777590000E+01 -0.4073262777E+00 0.2466800032E+00 - 0.2086170000E+01 0.1223137831E+01 0.8523210110E+00 -F SP - 0.4823830000E+00 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (6s,3p) -> [3s,2p] -Ne S - 0.5157240000E+03 0.5814303044E-01 - 0.7765380000E+02 0.3479511822E+00 - 0.1681360000E+02 0.7107143721E+00 -Ne SP - 0.1248300000E+02 -0.4099223208E+00 0.2474599836E+00 - 0.2664510000E+01 0.1224310958E+01 0.8517429435E+00 -Ne SP - 0.6062500000E+00 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (9s,6p) -> [4s,3p] -Na S - 0.5476130000E+03 0.6749111801E-01 - 0.8206780000E+02 0.3935051050E+00 - 0.1769170000E+02 0.6656051776E+00 -Na SP - 0.1754070000E+02 -0.1119370290E+00 0.1282330093E+00 - 0.3793980000E+01 0.2546540659E+00 0.4715330341E+00 - 0.9064410000E+00 0.8444172187E+00 0.6042730437E+00 -Na SP - 0.5018240000E+00 -0.2196604975E+00 0.9066487958E-02 - 0.6094580000E-01 0.1089122467E+01 0.9972017754E+00 -Na SP - 0.2443490000E-01 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (9s,6p) -> [4s,3p] -Mg S - 0.6528410000E+03 0.6759814295E-01 - 0.9838050000E+02 0.3917776694E+00 - 0.2129960000E+02 0.6666604374E+00 -Mg SP - 0.2337270000E+02 -0.1102459524E+00 0.1210138991E+00 - 0.5199530000E+01 0.1841189206E+00 0.4628096140E+00 - 0.1315080000E+01 0.8963986133E+00 0.6069064938E+00 -Mg SP - 0.6113490000E+00 -0.3611025933E+00 0.2426330920E-01 - 0.1418410000E+00 0.1215055361E+01 0.9866733739E+00 -Mg SP - 0.4640110000E-01 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (9s,6p) -> [4s,3p] -Al S - 0.7757370000E+03 0.6683469647E-01 - 0.1169520000E+03 0.3890609795E+00 - 0.2533260000E+02 0.6694679647E+00 -Al SP - 0.2947960000E+02 -0.1079020233E+00 0.1175739856E+00 - 0.6633140000E+01 0.1462450316E+00 0.4611739433E+00 - 0.1726750000E+01 0.9237301994E+00 0.6055349256E+00 -Al SP - 0.9461600000E+00 -0.3203269091E+00 0.5193828087E-01 - 0.2025060000E+00 0.1184119664E+01 0.9726596417E+00 -Al SP - 0.6390880000E-01 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (9s,6p) -> [4s,3p] -Si S - 0.9106550000E+03 0.6608223959E-01 - 0.1373360000E+03 0.3862286469E+00 - 0.2976010000E+02 0.6723793854E+00 -Si SP - 0.3667160000E+02 -0.1045110359E+00 0.1133550147E+00 - 0.8317290000E+01 0.1074100369E+00 0.4575780593E+00 - 0.2216450000E+01 0.9514463269E+00 0.6074270787E+00 -Si SP - 0.1079130000E+01 -0.3761078795E+00 0.6710299112E-01 - 0.3024220000E+00 0.1251649599E+01 0.9568828734E+00 -Si SP - 0.9333920000E-01 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (9s,6p) -> [4s,3p] -P S - 0.1054900000E+04 0.6554071355E-01 - 0.1591950000E+03 0.3840360794E+00 - 0.3453040000E+02 0.6745411394E+00 -P SP - 0.4428660000E+02 -0.1021300535E+00 0.1108510025E+00 - 0.1010190000E+02 0.8159224271E-01 0.4564950104E+00 - 0.2739970000E+01 0.9697885076E+00 0.6069360139E+00 -P SP - 0.1218650000E+01 -0.3714960219E+00 0.9158231022E-01 - 0.3955460000E+00 0.1270993496E+01 0.9349241043E+00 -P SP - 0.1228110000E+00 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (9s,6p) -> [4s,3p] -S S - 0.1210620000E+04 0.6500708187E-01 - 0.1827470000E+03 0.3820398935E+00 - 0.3966730000E+02 0.6765448113E+00 -S SP - 0.5222360000E+02 -0.1003099399E+00 0.1096459702E+00 - 0.1196290000E+02 0.6508766099E-01 0.4576488757E+00 - 0.3289110000E+01 0.9814544117E+00 0.6042608359E+00 -S SP - 0.1223840000E+01 -0.2860888537E+00 0.1647769947E+00 - 0.4573030000E+00 0.1228059372E+01 0.8708549722E+00 -S SP - 0.1422690000E+00 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (9s,6p) -> [4s,3p] -Cl S - 0.1376400000E+04 0.6458270228E-01 - 0.2078570000E+03 0.3803630134E+00 - 0.4515540000E+02 0.6781900239E+00 -Cl SP - 0.6080140000E+02 -0.9876395275E-01 0.1085980585E+00 - 0.1397650000E+02 0.5113382731E-01 0.4586822471E+00 - 0.3887100000E+01 0.9913375295E+00 0.6019623243E+00 -Cl SP - 0.1352990000E+01 -0.2224014841E+00 0.2192157972E+00 - 0.5269550000E+00 0.1182522574E+01 0.8223202393E+00 -Cl SP - 0.1667140000E+00 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (9s,6p) -> [4s,3p] -Ar S - 0.1553710000E+04 0.6417071258E-01 - 0.2346780000E+03 0.3787970742E+00 - 0.5101210000E+02 0.6797521332E+00 -Ar SP - 0.7004530000E+02 -0.9746613989E-01 0.1076190408E+00 - 0.1614730000E+02 0.3905691599E-01 0.4595761744E+00 - 0.4534920000E+01 0.9999164093E+00 0.6000412277E+00 -Ar SP - 0.1542090000E+01 -0.1768655685E+00 0.2556870130E+00 - 0.6072670000E+00 0.1146897202E+01 0.7898420401E+00 -Ar SP - 0.1953730000E+00 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (12s,9p) -> [5s,4p] -K S - 0.1721175500E+04 0.6487469617E-01 - 0.2600163300E+03 0.3808592775E+00 - 0.5662455400E+02 0.6773680600E+00 -K SP - 0.7155720000E+02 -0.1093428919E+00 0.1339654251E+00 - 0.1543894240E+02 0.1130640319E+00 0.5302672723E+00 - 0.4474551050E+01 0.9462575025E+00 0.5117991842E+00 -K SP - 0.4121275290E+01 -0.2699729532E+00 0.1994922290E-01 - 0.1188620640E+01 0.3646322562E+00 0.4340213019E+00 - 0.3756738350E+00 0.8107532645E+00 0.6453225709E+00 -K SP - 0.2445765580E+00 -0.2688250168E+00 0.3081035470E-03 - 0.3897174940E-01 0.1128982555E+01 0.9998787160E+00 -K SP - 0.1606254630E-01 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (12s,9p) -> [5s,4p] -Ca S - 0.1915434800E+04 0.6462369791E-01 - 0.2895332400E+03 0.3798375877E+00 - 0.6310635200E+02 0.6783293781E+00 -Ca SP - 0.8039744200E+02 -0.1093027800E+00 0.1354331590E+00 - 0.1733075030E+02 0.1088995760E+00 0.5372214579E+00 - 0.5083623800E+01 0.9492767537E+00 0.5018043829E+00 -Ca SP - 0.4782229420E+01 -0.2816073771E+00 0.1900927729E-01 - 0.1462557920E+01 0.3410510241E+00 0.4360377329E+00 - 0.4792229560E+00 0.8381044043E+00 0.6386709258E+00 -Ca SP - 0.4396824240E+00 -0.2697048570E+00 0.3081105070E-03 - 0.5913040160E-01 0.1113292710E+01 0.9998964139E+00 -Ca SP - 0.2389701170E-01 0.1000000000E+01 0.1000000000E+01 -#BASIS SET: (12s,9p,3d) -> [5s,4p,2d] -Sc S - 0.2119887400E+04 0.6442079848E-01 - 0.3204298600E+03 0.3791602911E+00 - 0.6989892800E+02 0.6789628840E+00 -Sc SP - 0.8976450310E+02 -0.1093837050E+00 0.1363278069E+00 - 0.1938509550E+02 0.1050698720E+00 0.5418597835E+00 - 0.5731423090E+01 0.9522045460E+00 0.4950550715E+00 -Sc SP - 0.5491937640E+01 -0.2852107400E+00 0.1761355971E-01 - 0.1743741510E+01 0.3241555420E+00 0.4336448242E+00 - 0.5662273420E+00 0.8565920529E+00 0.6425506952E+00 -Sc SP - 0.5168015080E+00 -0.2626779794E+00 0.3270566751E-03 - 0.6721403840E-01 0.1108078977E+01 0.9998935093E+00 -Sc SP - 0.2598451790E-01 0.1000000000E+01 0.1000000000E+01 -Sc D - 0.5722214800E+01 0.2652364479E+00 - 0.1360849500E+01 0.8558605398E+00 -Sc D - 0.3226516200E+00 1.0000000 -#BASIS SET: (12s,9p,3d) -> [5s,4p,2d] -Ti S - 0.2335019800E+04 0.6421660118E-01 - 0.3530441500E+03 0.3784120069E+00 - 0.7705845200E+02 0.6796813125E+00 -Ti SP - 0.9957387050E+02 -0.1094719070E+00 0.1372966030E+00 - 0.2154670630E+02 0.1019426710E+00 0.5458753479E+00 - 0.6413965470E+01 0.9546223767E+00 0.4890680879E+00 -Ti SP - 0.6238279440E+01 -0.2861371630E+00 0.1923665080E-01 - 0.1996107510E+01 0.3218277600E+00 0.4404421590E+00 - 0.6464898720E+00 0.8595510999E+00 0.6356195070E+00 -Ti SP - 0.5732848810E+00 -0.2424499988E+00 0.2920157911E-03 - 0.7311942300E-01 0.1100074629E+01 0.9999066954E+00 -Ti SP - 0.2653793780E-01 0.1000000000E+01 0.1000000000E+01 -Ti D - 0.7083666100E+01 0.2629209951E+00 - 0.1709634100E+01 0.8557720832E+00 -Ti D - 0.4141224800E+00 1.0000000 -#BASIS SET: (12s,9p,3d) -> [5s,4p,2d] -V S - 0.2563877200E+04 0.6394750087E-01 - 0.3875340400E+03 0.3775940051E+00 - 0.8459822900E+02 0.6805421093E+00 -V SP - 0.1097938210E+03 -0.1098355310E+00 0.1384209690E+00 - 0.2376921260E+02 0.1007070390E+00 0.5504894170E+00 - 0.7122961440E+01 0.9556327203E+00 0.4824165320E+00 -V SP - 0.6981204030E+01 -0.2884588118E+00 0.2182075430E-01 - 0.2219839200E+01 0.3364356998E+00 0.4567615759E+00 - 0.7198030150E+00 0.8481903234E+00 0.6186749609E+00 -V SP - 0.6312619520E+00 -0.2364898790E+00 0.1899535820E-03 - 0.8006166240E-01 0.1097720655E+01 0.9999396449E+00 -V SP - 0.2886489170E-01 0.1000000000E+01 0.1000000000E+01 -V D - 0.8342916900E+01 0.2640620000E+00 - 0.2032944100E+01 0.8539664831E+00 -V D - 0.4957115400E+00 1.0000000 -#BASIS SET: (12s,9p,3d) -> [5s,4p,2d] -Cr S - 0.2798294400E+04 0.6382379506E-01 - 0.4231369600E+03 0.3770839708E+00 - 0.9243886100E+02 0.6809888473E+00 -Cr SP - 0.1202805620E+03 -0.1177790010E+00 0.1398781830E+00 - 0.2603727080E+02 0.1014311230E+00 0.5559834482E+00 - 0.7844172480E+01 0.9571981377E+00 0.4748183482E+00 -Cr SP - 0.7793275650E+01 -0.2888567131E+00 0.2218470920E-01 - 0.2497196130E+01 0.3351146841E+00 0.4616249951E+00 - 0.8051418920E+00 0.8502480973E+00 0.6145386131E+00 -Cr SP - 0.7039205640E+00 -0.2322507691E+00 0.1799644840E-03 - 0.8616195330E-01 0.1093671325E+01 0.9999447611E+00 -Cr SP - 0.3219881930E-01 0.1000000000E+01 0.1000000000E+01 -Cr D - 0.9625338600E+01 0.2655959100E+00 - 0.2362264300E+01 0.8521556801E+00 -Cr D - 0.5770944000E+00 1.0000000 -#BASIS SET: (12s,9p,3d) -> [5s,4p,2d] -Mn S - 0.3041685900E+04 0.6374489896E-01 - 0.4600900600E+03 0.3767489939E+00 - 0.1005957700E+03 0.6812473889E+00 -Mn SP - 0.1317673140E+03 -0.1102963670E+00 0.1404540159E+00 - 0.2856915210E+02 0.9818963362E-01 0.5578022288E+00 - 0.8660501060E+01 0.9576594692E+00 0.4715006178E+00 -Mn SP - 0.8569080670E+01 -0.2917135460E+00 0.2422378882E-01 - 0.2768178450E+01 0.3439630141E+00 0.4686597613E+00 - 0.8872882100E+00 0.8451974601E+00 0.6074211264E+00 -Mn SP - 0.7674426160E+00 -0.2300038851E+00 0.3078885511E-03 - 0.9202526740E-01 0.1091450305E+01 0.9999073623E+00 -Mn SP - 0.3326489750E-01 0.1000000000E+01 0.1000000000E+01 -Mn D - 0.1106883900E+02 0.2652718099E+00 - 0.2730706800E+01 0.8517944796E+00 -Mn D - 0.6685094800E+00 1.0000000 -#BASIS SET: (12s,9p,3d) -> [5s,4p,2d] -Fe S - 0.3299183700E+04 0.6358589971E-01 - 0.4990885600E+03 0.3762015983E+00 - 0.1091613700E+03 0.6817844969E+00 -Fe SP - 0.1434651730E+03 -0.1105517190E+00 0.1411006120E+00 - 0.3116857540E+02 0.9684680919E-01 0.5603873671E+00 - 0.9483612400E+01 0.9587974389E+00 0.4676443540E+00 -Fe SP - 0.9464564900E+01 -0.2920555188E+00 0.2376201300E-01 - 0.3100373440E+01 0.3375235918E+00 0.4689112821E+00 - 0.9864930090E+00 0.8519416294E+00 0.6083112671E+00 -Fe SP - 0.8534123410E+00 -0.2279441130E+00 -0.4262652045E-03 - 0.9881221800E-01 0.1088287380E+01 0.1000123759E+01 -Fe SP - 0.3644213760E-01 0.1000000000E+01 0.1000000000E+01 -Fe D - 0.1235448930E+02 0.2686109881E+00 - 0.3055605300E+01 0.8492716654E+00 -Fe D - 0.7385908900E+00 1.0000000 -#BASIS SET: (12s,9p,3d) -> [5s,4p,2d] -Co S - 0.3564762200E+04 0.6348660328E-01 - 0.5393908500E+03 0.3758181194E+00 - 0.1180448900E+03 0.6821217353E+00 -Co SP - 0.1554382480E+03 -0.1109867210E+00 0.1420641590E+00 - 0.3381561360E+02 0.9676741612E-01 0.5634438691E+00 - 0.1033323420E+02 0.9589921222E+00 0.4630244281E+00 -Co SP - 0.1038152410E+02 -0.2922621778E+00 0.2631326050E-01 - 0.3382714340E+01 0.3432507278E+00 0.4769170349E+00 - 0.1076953850E+01 0.8469634444E+00 0.5991542759E+00 -Co SP - 0.9090155490E+00 -0.2174599202E+00 0.2284428400E-03 - 0.1050405600E+00 0.1084998461E+01 0.9999337380E+00 -Co SP - 0.3725657630E-01 0.1000000000E+01 0.1000000000E+01 -Co D - 0.1374069800E+02 0.2709549812E+00 - 0.3408982900E+01 0.8473420555E+00 -Co D - 0.8186409500E+00 1.0000000 -#BASIS SET: (12s,9p,3d) -> [5s,4p,2d] -Ni S - 0.3848005100E+04 0.6326609847E-01 - 0.5820306900E+03 0.3751709909E+00 - 0.1273674400E+03 0.6828237835E+00 -Ni SP - 0.1682895830E+03 -0.1111150760E+00 0.1424904900E+00 - 0.3665633040E+02 0.9532380108E-01 0.5655469960E+00 - 0.1123212360E+02 0.9601612858E+00 0.4599925870E+00 -Ni SP - 0.1135877310E+02 -0.2920603921E+00 0.2613762460E-01 - 0.3738846220E+01 0.3375407231E+00 0.4765979969E+00 - 0.1182462700E+01 0.8525329813E+00 0.6003798419E+00 -Ni SP - 0.9889038410E+00 -0.2136872217E+00 0.2943514090E-03 - 0.1110249640E+00 0.1081932884E+01 0.9999170232E+00 -Ni SP - 0.3925822490E-01 0.1000000000E+01 0.1000000000E+01 -Ni D - 0.1522069400E+02 0.2726059660E+00 - 0.3786020100E+01 0.8459279070E+00 -Ni D - 0.9045573900E+00 1.0000000 -#BASIS SET: (12s,9p,3d) -> [5s,4p,2d] -Cu S - 0.4134302200E+04 0.6318780134E-01 - 0.6254912200E+03 0.3748448080E+00 - 0.1369555600E+03 0.6831002145E+00 -Cu SP - 0.1814960330E+03 -0.1113198390E+00 0.1430844431E+00 - 0.3957431190E+02 0.9448678911E-01 0.5677561013E+00 - 0.1216246380E+02 0.9608790191E+00 0.4567141082E+00 -Cu SP - 0.1235111490E+02 -0.2922230629E+00 0.2772713539E-01 - 0.4049651020E+01 0.3429908579E+00 0.4835244178E+00 - 0.1279225380E+01 0.8479462667E+00 0.5929778748E+00 -Cu SP - 0.1048299940E+01 -0.2054980895E+00 0.1984900050E-03 - 0.1171180220E+00 0.1079158637E+01 0.9999443279E+00 -Cu SP - 0.4054498690E-01 0.1000000000E+01 0.1000000000E+01 -Cu D - 0.1675937600E+02 0.2741125481E+00 - 0.4178976900E+01 0.8446244862E+00 -Cu D - 0.9943270400E+00 1.0000000 -#BASIS SET: (12s,9p,3d) -> [5s,4p,2d] -Zn S - 0.4432288500E+04 0.6309280449E-01 - 0.6706601200E+03 0.3745038267E+00 - 0.1469024500E+03 0.6834160486E+00 -Zn SP - 0.1950041870E+03 -0.1116283369E+00 0.1438054630E+00 - 0.4256889150E+02 0.9433552835E-01 0.5700018768E+00 - 0.1312143450E+02 0.9611002465E+00 0.4533118549E+00 -Zn SP - 0.1340230550E+02 -0.2917811139E+00 0.2870528232E-01 - 0.4399906380E+01 0.3426145478E+00 0.4862514674E+00 - 0.1385147570E+01 0.8482839836E+00 0.5902352525E+00 -Zn SP - 0.1121558010E+01 -0.2023706257E+00 0.3440940799E-03 - 0.1229436400E+00 0.1077034778E+01 0.9999052838E+00 -Zn SP - 0.4219327240E-01 0.1000000000E+01 0.1000000000E+01 -Zn D - 0.1836820200E+02 0.2753856309E+00 - 0.4591304100E+01 0.8434772897E+00 -Zn D - 0.1090202600E+01 1.0000000 -#BASIS SET: (12s,9p,3d) -> [5s,4p,1d] -Ga S - 0.4751897900E+04 0.6283960439E-01 - 0.7189205400E+03 0.3736112261E+00 - 0.1574459200E+03 0.6843626478E+00 -Ga SP - 0.2095834380E+03 -0.1115161570E+00 0.1442658399E+00 - 0.4569171330E+02 0.9269636382E-01 0.5731775198E+00 - 0.1413296880E+02 0.9622870572E+00 0.4490857768E+00 -Ga SP - 0.1459953900E+02 0.2910292410E+00 0.2656185960E-01 - 0.4860842130E+01 -0.3231875870E+00 0.4833136630E+00 - 0.1549110700E+01 -0.8643910510E+00 0.5924303820E+00 -Ga SP - 0.1267942770E+01 -0.2851306292E+00 0.3018346401E-01 - 0.1883995380E+00 0.1128022057E+01 0.9884658284E+00 -Ga SP - 0.5723675570E-01 0.1000000000E+01 0.1000000000E+01 -Ga D - 0.2129253000E+02 0.1619895026E+00 - 0.5393166200E+01 0.5116739083E+00 - 0.1333882800E+01 0.5898732096E+00 -#BASIS SET: (12s,9p,3d) -> [5s,4p,1d] -Ge S - 0.5073749900E+04 0.6272490086E-01 - 0.7677241700E+03 0.3731671051E+00 - 0.1681888100E+03 0.6847867093E+00 -Ge SP - 0.2244360270E+03 -0.1115149850E+00 0.1446395310E+00 - 0.4895542850E+02 0.9120021360E-01 0.5753795618E+00 - 0.1518370510E+02 0.9634490850E+00 0.4459948609E+00 -Ge SP - 0.1591257150E+02 -0.2895652279E+00 0.2297302161E-01 - 0.5441436790E+01 0.2938828279E+00 0.4732446592E+00 - 0.1742603230E+01 0.8891993228E+00 0.6032778983E+00 -Ge SP - 0.1466538460E+01 -0.3967339034E+00 0.2789293999E-01 - 0.2630933590E+00 0.1190669835E+01 0.9874900937E+00 -Ge SP - 0.8482071760E-01 0.1000000000E+01 0.1000000000E+01 -Ge D - 0.2432142100E+02 0.1577984994E+00 - 0.6223813500E+01 0.5114921980E+00 - 0.1588737500E+01 0.5857702977E+00 -#BASIS SET: (12s,9p,3d) -> [5s,4p,1d] -As S - 0.5407613800E+04 0.6260110038E-01 - 0.8181743600E+03 0.3727790022E+00 - 0.1792656900E+03 0.6851842041E+00 -As SP - 0.2377782880E+03 -0.1128384290E+00 0.1496797750E+00 - 0.5425662270E+02 0.8722743790E-01 0.5623222652E+00 - 0.1632802910E+02 0.9681882750E+00 0.4593234971E+00 -As SP - 0.1710185320E+02 -0.2914536779E+00 0.2568559179E-01 - 0.5805144110E+01 0.2969618919E+00 0.4833968069E+00 - 0.1902084190E+01 0.8865791037E+00 0.5887853959E+00 -As SP - 0.1675403610E+01 -0.5057609655E+00 0.2528246599E-01 - 0.3416557060E+00 0.1251764524E+01 0.9874328358E+00 -As SP - 0.1136303120E+00 0.1000000000E+01 0.1000000000E+01 -As D - 0.2743720900E+02 0.1544952053E+00 - 0.7084044000E+01 0.5114318176E+00 - 0.1855822600E+01 0.5821935201E+00 -#BASIS SET: (12s,9p,3d) -> [5s,4p,1d] -Se S - 0.5751321500E+04 0.6249340240E-01 - 0.8702572100E+03 0.3723683143E+00 - 0.1907294900E+03 0.6855799263E+00 -Se SP - 0.2550163960E+03 -0.1119076329E+00 0.1461488110E+00 - 0.5557653980E+02 0.9099935806E-01 0.5813713921E+00 - 0.1735661220E+02 0.9636681735E+00 0.4374597450E+00 -Se SP - 0.1844567560E+02 -0.2917925089E+00 0.2442140969E-01 - 0.6328758670E+01 0.2846211839E+00 0.4833648278E+00 - 0.2096757630E+01 0.8973051926E+00 0.5879038048E+00 -Se SP - 0.1872633330E+01 -0.5677638749E+00 0.2825548500E-01 - 0.4174736440E+00 0.1294126620E+01 0.9849059642E+00 -Se SP - 0.1370906930E+00 0.1000000000E+01 0.1000000000E+01 -Se D - 0.3062746400E+02 0.1519857962E+00 - 0.7971276400E+01 0.5116402873E+00 - 0.2134809700E+01 0.5786935856E+00 -#BASIS SET: (12s,9p,3d) -> [5s,4p,1d] -Br S - 0.6103289900E+04 0.6241750453E-01 - 0.9236974300E+03 0.3720414270E+00 - 0.2025203100E+03 0.6858728498E+00 -Br SP - 0.2706015060E+03 -0.1121486999E+00 0.1477513840E+00 - 0.5825357430E+02 0.9314450925E-01 0.6010556940E+00 - 0.1846932670E+02 0.9616793735E+00 0.4128703850E+00 -Br SP - 0.1976142580E+02 -0.2938703890E+00 0.2500708519E-01 - 0.6821751780E+01 0.2802663020E+00 0.4866098019E+00 - 0.2291628830E+01 0.9020357111E+00 0.5824233508E+00 -Br SP - 0.2131205580E+01 -0.6518030629E+00 0.2870833401E-01 - 0.4993537140E+00 0.1336012176E+01 0.9840695395E+00 -Br SP - 0.1647636630E+00 0.1000000000E+01 0.1000000000E+01 -Br D - 0.3396509700E+02 0.1496665998E+00 - 0.8900831200E+01 0.5117474993E+00 - 0.2428436000E+01 0.5759147992E+00 -#BASIS SET: (12s,9p,3d) -> [5s,4p,1d] -Kr S - 0.6446630700E+04 0.6253980013E-01 - 0.9768757000E+03 0.3721075008E+00 - 0.2144795500E+03 0.6856107014E+00 -Kr SP - 0.2876446250E+03 -0.1120607140E+00 0.1475279021E+00 - 0.6262008730E+02 0.9013913269E-01 0.5868918503E+00 - 0.1969174380E+02 0.9643301108E+00 0.4295067732E+00 -Kr SP - 0.2112321280E+02 -0.2958173240E+00 0.2606954870E-01 - 0.7303285520E+01 0.2792166830E+00 0.4922497550E+00 - 0.2488849890E+01 0.9037303051E+00 0.5742737490E+00 -Kr SP - 0.2361373760E+01 -0.7202454254E+00 0.2877517760E-01 - 0.5860160490E+00 0.1376846015E+01 0.9833390701E+00 -Kr SP - 0.1944473480E+00 0.1000000000E+01 0.1000000000E+01 -Kr D - 0.3736810300E+02 0.1479466054E+00 - 0.9854313100E+01 0.5121719185E+00 - 0.2732795500E+01 0.5729498207E+00 -#BASIS SET: (15s,12p,3d) -> [6s,5p,1d] -Rb S - 0.6816722500E+04 0.6249620050E-01 - 0.1033000700E+04 0.3719500029E+00 - 0.2269086100E+03 0.6857293054E+00 -Rb SP - 0.3041283190E+03 -0.1123296170E+00 0.1484408888E+00 - 0.6626058030E+02 0.9075080238E-01 0.5891247423E+00 - 0.2091944730E+02 0.9639409908E+00 0.4258251255E+00 -Rb SP - 0.2246532550E+02 -0.3004849970E+00 0.2445409561E-01 - 0.7877468360E+01 0.2783565750E+00 0.4944538491E+00 - 0.2705271250E+01 0.9076098970E+00 0.5718567161E+00 -Rb SP - 0.2692115730E+01 -0.3311623420E+00 0.1190050559E-01 - 0.7230562880E+00 0.5096991340E+00 0.4951731447E+00 - 0.2598382590E+00 0.6982461430E+00 0.5737244147E+00 -Rb SP - 0.1897140210E+00 -0.2711927264E+00 0.3081009049E-03 - 0.3399725700E-01 0.1141549502E+01 0.9998653826E+00 -Rb SP - 0.1471231270E-01 0.1000000000E+01 0.1000000000E+01 -Rb D - 0.4086603100E+02 0.1466037007E+00 - 0.1084088500E+02 0.5127252025E+00 - 0.3050834100E+01 0.5699804027E+00 -#BASIS SET: (15s,12p,3d) -> [6s,5p,1d] -Sr S - 0.7215473500E+04 0.6228180400E-01 - 0.1092851900E+04 0.3713101238E+00 - 0.2399818200E+03 0.6864439441E+00 -Sr SP - 0.3221245830E+03 -0.1122353181E+00 0.1488368389E+00 - 0.7009045940E+02 0.8954359874E-01 0.5919465646E+00 - 0.2217640630E+02 0.9648134634E+00 0.4221715147E+00 -Sr SP - 0.2392763060E+02 -0.3024718119E+00 0.2483697501E-01 - 0.8475113790E+01 0.2700840889E+00 0.4934775082E+00 - 0.2942934140E+01 0.9159199867E+00 0.5709829252E+00 -Sr SP - 0.2940966360E+01 -0.3519845979E+00 0.9723335540E-02 - 0.8523558630E+00 0.4972545548E+00 0.4983219640E+00 - 0.3215374960E+00 0.7238597817E+00 0.5650561210E+00 -Sr SP - 0.3480419380E+00 -0.2851468337E+00 0.3081096440E-03 - 0.4817714650E-01 0.1120939249E+01 0.9998935359E+00 -Sr SP - 0.2180335040E-01 0.1000000000E+01 0.1000000000E+01 -Sr D - 0.4456611500E+02 0.1451270982E+00 - 0.1188148900E+02 0.5130676936E+00 - 0.3387557900E+01 0.5676639929E+00 -#BASIS SET: (15s,12p,6d) -> [6s,5p,3d] -Y S - 0.7646421000E+04 0.6189049853E-01 - 0.1156862600E+04 0.3702067912E+00 - 0.2537151800E+03 0.6877559836E+00 -Y SP - 0.3418539800E+03 -0.1119000560E+00 0.1485716599E+00 - 0.7420986040E+02 0.8680523582E-01 0.5943066506E+00 - 0.2351352040E+02 0.9667846673E+00 0.4196039557E+00 -Y SP - 0.1886260390E+02 -0.1477873303E+01 -0.7041406643E+00 - 0.1645405200E+02 0.1347258752E+01 0.1057861620E+01 - 0.3484499530E+01 0.1006230782E+01 0.7393821373E+00 -Y SP - 0.3221732720E+01 -0.3699579711E+00 0.2494434829E-02 - 0.1050704660E+01 0.4308638621E+00 0.4537622898E+00 - 0.3925922690E+00 0.8020873682E+00 0.6130678517E+00 -Y SP - 0.4327637070E+00 -0.3464582050E+00 -0.1336559069E-02 - 0.5701219000E-01 0.1132776617E+01 0.1000439599E+01 -Y SP - 0.2375370010E-01 0.1000000000E+01 0.1000000000E+01 -Y D - 0.5035375300E+02 0.1367955945E+00 - 0.1353078000E+02 0.5019061798E+00 - 0.3944996000E+01 0.5788597767E+00 -Y D - 0.1530137400E+01 0.3384032639E+00 - 0.6300673400E+00 0.7293289459E+00 -Y D - 0.2165884300E+00 1.0000000 -#BASIS SET: (15s,12p,6d) -> [6s,5p,3d] -Zr S - 0.8084591900E+04 0.6157760047E-01 - 0.1221667800E+04 0.3693989028E+00 - 0.2676917300E+03 0.6887280052E+00 -Zr SP - 0.3610211930E+03 -0.1119067180E+00 0.1487616111E+00 - 0.7830494800E+02 0.8583992663E-01 0.5965690004E+00 - 0.2484522920E+02 0.9675130223E+00 0.4167848772E+00 -Zr SP - 0.2000627700E+02 -0.1544348624E+01 -0.7568479798E+00 - 0.1757414640E+02 0.1409596044E+01 0.1112090061E+01 - 0.3742985070E+01 0.1009349253E+01 0.7368023798E+00 -Zr SP - 0.3554788440E+01 -0.3793873088E+00 0.2599454819E-02 - 0.1178992360E+01 0.4232847258E+00 0.4599758038E+00 - 0.4446965590E+00 0.8140675616E+00 0.6058485068E+00 -Zr SP - 0.5050488190E+00 -0.3295117829E+00 -0.1248930019E-02 - 0.6211612260E-01 0.1120709453E+01 0.1000384339E+01 -Zr SP - 0.2557955310E-01 0.1000000000E+01 0.1000000000E+01 -Zr D - 0.5472323200E+02 0.1348239976E+00 - 0.1477416400E+02 0.5005543911E+00 - 0.4358961200E+01 0.5787822897E+00 -Zr D - 0.1862842400E+01 0.2850320290E+00 - 0.6433135400E+00 0.7972073721E+00 -Zr D - 0.1993953800E+00 1.0000000 -#BASIS SET: (15s,12p,6d) -> [6s,5p,3d] -Nb S - 0.8466517300E+04 0.6180380361E-01 - 0.1281261100E+04 0.3698049216E+00 - 0.2812310800E+03 0.6880795402E+00 -Nb SP - 0.3794728780E+03 -0.1121062840E+00 0.1496673749E+00 - 0.8233588790E+02 0.8650278521E-01 0.5987182126E+00 - 0.2622247550E+02 0.9670573781E+00 0.4132381987E+00 -Nb SP - 0.2116294500E+02 -0.1555130539E+01 -0.7554622431E+00 - 0.1858978260E+02 0.1417938759E+01 0.1113966263E+01 - 0.4009981040E+01 0.1010619909E+01 0.7327671540E+00 -Nb SP - 0.3836375100E+01 -0.3891037463E+00 0.3290346942E-02 - 0.1303325200E+01 0.4349695854E+00 0.4716450753E+00 - 0.4934306400E+00 0.8115898937E+00 0.5936990064E+00 -Nb SP - 0.5723734170E+00 -0.3156093568E+00 -0.1133017876E-02 - 0.6820320050E-01 0.1114047019E+01 0.1000338056E+01 -Nb SP - 0.2715715000E-01 0.1000000000E+01 0.1000000000E+01 -Nb D - 0.5901218700E+02 0.1337104078E+00 - 0.1601279000E+02 0.5000390291E+00 - 0.4777184600E+01 0.5775384336E+00 -Nb D - 0.1970443400E+01 0.3106808999E+00 - 0.6619346900E+00 0.7800691408E+00 -Nb D - 0.2059971900E+00 1.0000000 -#BASIS SET: (15s,12p,6d) -> [6s,5p,3d] -Mo S - 0.8899491100E+04 0.6170640004E-01 - 0.1346763700E+04 0.3694536002E+00 - 0.2956351900E+03 0.6884343004E+00 -Mo SP - 0.3993138770E+03 -0.1121440250E+00 0.1500665160E+00 - 0.8659355800E+02 0.8601148352E-01 0.6007695369E+00 - 0.2763903930E+02 0.9674334852E+00 0.4103864710E+00 -Mo SP - 0.2250291540E+02 -0.1422306435E+01 -0.6680660696E+00 - 0.1949170890E+02 0.1284184615E+01 0.1030345622E+01 - 0.4278180270E+01 0.1010866226E+01 0.7283479918E+00 -Mo SP - 0.4163020710E+01 -0.3964232509E+00 0.2962629458E-02 - 0.1435305440E+01 0.4370791899E+00 0.4791471367E+00 - 0.5437821140E+00 0.8148461598E+00 0.5864869047E+00 -Mo SP - 0.6318014250E+00 -0.3033617372E+00 -0.1079133201E-02 - 0.7325791380E-01 0.1108413491E+01 0.1000313431E+01 -Mo SP - 0.2802514570E-01 0.1000000000E+01 0.1000000000E+01 -Mo D - 0.6378044700E+02 0.1317387929E+00 - 0.1737357600E+02 0.4985315731E+00 - 0.5230783900E+01 0.5781774688E+00 -Mo D - 0.2270936700E+01 0.3112644110E+00 - 0.7546529900E+00 0.7810341741E+00 -Mo D - 0.2351422000E+00 1.0000000 -#BASIS SET: (15s,12p,6d) -> [6s,5p,3d] -Tc S - 0.9329481900E+04 0.6171189806E-01 - 0.1412505700E+04 0.3693369884E+00 - 0.3102643400E+03 0.6884723783E+00 -Tc SP - 0.4188175390E+03 -0.1124024540E+00 0.1500718580E+00 - 0.9125078120E+02 0.8531816312E-01 0.6000567119E+00 - 0.2911211720E+02 0.9681773902E+00 0.4109855669E+00 -Tc SP - 0.2591064190E+02 -0.1380446280E+01 -0.1655271309E+01 - 0.2326769750E+02 0.1197899670E+01 0.1986020459E+01 - 0.4707083150E+01 0.1052649060E+01 0.7290338916E+00 -Tc SP - 0.4441137880E+01 -0.4041144308E+00 0.1229062020E-01 - 0.1595639370E+01 0.4398378538E+00 0.4632067049E+00 - 0.5955597810E+00 0.8219360036E+00 0.5983825809E+00 -Tc SP - 0.6738811570E+00 -0.2700027944E+00 -0.9197675761E-03 - 0.7724070220E-01 0.1099150208E+01 0.1000264166E+01 -Tc SP - 0.2869556450E-01 0.1000000000E+01 0.1000000000E+01 -Tc D - 0.6878374900E+02 0.1296930121E+00 - 0.1880389500E+02 0.4966191463E+00 - 0.5705228000E+01 0.5795466541E+00 -Tc D - 0.2599163900E+01 0.3092194710E+00 - 0.8622757400E+00 0.7829056330E+00 -Tc D - 0.2706072700E+00 1.0000000 -#BASIS SET: (15s,12p,6d) -> [6s,5p,3d] -Ru S - 0.9786161500E+04 0.6160520028E-01 - 0.1481476800E+04 0.3689816016E+00 - 0.3254122300E+03 0.6888451031E+00 -Ru SP - 0.4398665150E+03 -0.1123912090E+00 0.1503790650E+00 - 0.9576273480E+02 0.8469449409E-01 0.6019294290E+00 - 0.3060565860E+02 0.9686379149E+00 0.4084639320E+00 -Ru SP - 0.2727737250E+02 -0.1395552988E+01 -0.1668617781E+01 - 0.2451081690E+02 0.1210851848E+01 0.2002798882E+01 - 0.5008945520E+01 0.1054045099E+01 0.7251435116E+00 -Ru SP - 0.4765811660E+01 -0.4103626531E+00 0.1127417340E-01 - 0.1734531270E+01 0.4480025071E+00 0.4727032429E+00 - 0.6466354760E+00 0.8198082862E+00 0.5898430219E+00 -Ru SP - 0.7406620240E+00 -0.2639655063E+00 -0.7620441046E-03 - 0.8217095980E-01 0.1094857035E+01 0.1000211909E+01 -Ru SP - 0.3009659400E-01 0.1000000000E+01 0.1000000000E+01 -Ru D - 0.7398329900E+02 0.1277597962E+00 - 0.2028148900E+02 0.4951473852E+00 - 0.6194298100E+01 0.5806551827E+00 -Ru D - 0.2889107600E+01 0.3159938031E+00 - 0.9539609900E+00 0.7780655611E+00 -Ru D - 0.2958807000E+00 1.0000000 -#BASIS SET: (15s,12p,6d) -> [6s,5p,3d] -Rh S - 0.1021771400E+05 0.6173240004E-01 - 0.1548411600E+04 0.3691533002E+00 - 0.3404990300E+03 0.6885138004E+00 -Rh SP - 0.4607592610E+03 -0.1124461021E+00 0.1508582420E+00 - 0.1003289400E+03 0.8438112985E-01 0.6035138860E+00 - 0.3213971350E+02 0.9689016196E+00 0.4060249090E+00 -Rh SP - 0.2879328560E+02 -0.1404090896E+01 -0.1712218278E+01 - 0.2591768470E+02 0.1216168826E+01 0.2047603377E+01 - 0.5320640440E+01 0.1056555307E+01 0.7229831249E+00 -Rh SP - 0.5109748290E+01 -0.4126468676E+00 0.9374063923E-02 - 0.1875414330E+01 0.4518853325E+00 0.4815543736E+00 - 0.6995577880E+00 0.8188988952E+00 0.5822312356E+00 -Rh SP - 0.8005710940E+00 -0.2553480035E+00 -0.7759711433E-03 - 0.8732134050E-01 0.1091308112E+01 0.1000212129E+01 -Rh SP - 0.3140693350E-01 0.1000000000E+01 0.1000000000E+01 -Rh D - 0.7925597300E+02 0.1261896071E+00 - 0.2178945400E+02 0.4939541278E+00 - 0.6697518100E+01 0.5813296328E+00 -Rh D - 0.3190908300E+01 0.3210399278E+00 - 0.1054575200E+01 0.7738518424E+00 -Rh D - 0.3260790600E+00 1.0000000 -#BASIS SET: (15s,12p,6d) -> [6s,5p,3d] -Pd S - 0.1072874000E+05 0.6142950043E-01 - 0.1624073900E+04 0.3683282026E+00 - 0.3567937500E+03 0.6895025048E+00 -Pd SP - 0.4824782940E+03 -0.1126789240E+00 0.1510792641E+00 - 0.1050589550E+03 0.8461196572E-01 0.6050916464E+00 - 0.3368145340E+02 0.9687867882E+00 0.4039803793E+00 -Pd SP - 0.3018654250E+02 -0.1418546866E+01 -0.1709817152E+01 - 0.2716641580E+02 0.1229443675E+01 0.2049307540E+01 - 0.5635933900E+01 0.1057082555E+01 0.7186295705E+00 -Pd SP - 0.5475373890E+01 -0.4172610321E+00 0.1158391250E-01 - 0.1997604330E+01 0.4705878121E+00 0.4974547529E+00 - 0.7439301560E+00 0.8046363112E+00 0.5655272389E+00 -Pd SP - 0.8901632350E+00 -0.2784323865E+00 -0.1271580435E-02 - 0.9282090020E-01 0.1093027738E+01 0.1000331866E+01 -Pd SP - 0.3377393710E-01 0.1000000000E+01 0.1000000000E+01 -Pd D - 0.8423690600E+02 0.1256429007E+00 - 0.2324918600E+02 0.4937201026E+00 - 0.7196760400E+01 0.5803431030E+00 -Pd D - 0.3473076700E+01 0.3281542780E+00 - 0.1148049700E+01 0.7680266919E+00 -Pd D - 0.3548105800E+00 1.0000000 -#BASIS SET: (15s,12p,6d) -> [6s,5p,3d] -Ag S - 0.1119078400E+05 0.6149480212E-01 - 0.1695077000E+04 0.3684053127E+00 - 0.3726751700E+03 0.6893247237E+00 -Ag SP - 0.5046162050E+03 -0.1126576630E+00 0.1514798020E+00 - 0.1098718020E+03 0.8402784354E-01 0.6065141580E+00 - 0.3529513400E+02 0.9692344314E+00 0.4018302360E+00 -Ag SP - 0.3156877340E+02 -0.1422027546E+01 -0.1673365657E+01 - 0.2834397060E+02 0.1234098205E+01 0.2018975646E+01 - 0.5945127400E+01 0.1055683174E+01 0.7126888926E+00 -Ag SP - 0.5800255840E+01 -0.4196170528E+00 0.1430410320E-01 - 0.2127256400E+01 0.4843500928E+00 0.5071942950E+00 - 0.7935511690E+00 0.7952035146E+00 0.5539736311E+00 -Ag SP - 0.9285444710E+00 -0.2523005089E+00 -0.1480711434E-02 - 0.9725466540E-01 0.1087391930E+01 0.1000388052E+01 -Ag SP - 0.3493292380E-01 0.1000000000E+01 0.1000000000E+01 -Ag D - 0.8993334900E+02 0.1240158966E+00 - 0.2487495800E+02 0.4923830864E+00 - 0.7738191400E+01 0.5814967839E+00 -Ag D - 0.3796556700E+01 0.3314258950E+00 - 0.1256644300E+01 0.7651634119E+00 -Ag D - 0.3881333100E+00 1.0000000 -#BASIS SET: (15s,12p,6d) -> [6s,5p,3d] -Cd S - 0.1168608600E+05 0.6142649617E-01 - 0.1770111400E+04 0.3681566770E+00 - 0.3892089900E+03 0.6895721570E+00 -Cd SP - 0.5276003770E+03 -0.1125924770E+00 0.1518050990E+00 - 0.1148328770E+03 0.8326963198E-01 0.6077597690E+00 - 0.3695829310E+02 0.9697978087E+00 0.3999631560E+00 -Cd SP - 0.3301548210E+02 -0.1406471028E+01 -0.1609023667E+01 - 0.2954543010E+02 0.1218156268E+01 0.1959567526E+01 - 0.6278507560E+01 0.1055520308E+01 0.7080270607E+00 -Cd SP - 0.6150596330E+01 -0.4229209279E+00 0.1448229450E-01 - 0.2259746070E+01 0.4987714469E+00 0.5186611159E+00 - 0.8414261390E+00 0.7850754939E+00 0.5426657759E+00 -Cd SP - 0.9490686450E+00 -0.2215546835E+00 -0.1540265823E-02 - 0.1014878430E+00 0.1080944447E+01 0.1000412196E+01 -Cd SP - 0.3598726440E-01 0.1000000000E+01 0.1000000000E+01 -Cd D - 0.9547274300E+02 0.1230827990E+00 - 0.2648195900E+02 0.4916767962E+00 - 0.8282885800E+01 0.5815407955E+00 -Cd D - 0.4082141300E+01 0.3379409540E+00 - 0.1357279200E+01 0.7591678870E+00 -Cd D - 0.4208307600E+00 1.0000000 -#BASIS SET: (15s,12p,6d) -> [6s,5p,2d] -In S - 0.1221454700E+05 0.6124759985E-01 - 0.1848913600E+04 0.3676753991E+00 - 0.4063683300E+03 0.6901358983E+00 -In SP - 0.5504422550E+03 -0.1127094329E+00 0.1523702989E+00 - 0.1197743540E+03 0.8344349526E-01 0.6096507527E+00 - 0.3866926950E+02 0.9696880355E+00 0.3970249498E+00 -In SP - 0.4702931320E+02 -0.2758954238E+00 -0.1408484750E+00 - 0.2249642350E+02 0.5977348125E-01 0.5290866941E+00 - 0.6697116970E+01 0.1082147535E+01 0.6620681111E+00 -In SP - 0.6572360380E+01 0.4284830560E+00 0.1091304620E-01 - 0.2502157560E+01 -0.4633643610E+00 0.5036758868E+00 - 0.9420245940E+00 -0.8219679320E+00 0.5581808648E+00 -In SP - 0.1001221380E+01 -0.4364171931E+00 -0.2316333509E-01 - 0.1659704190E+00 0.1189893475E+01 -0.9903308877E+00 -In SP - 0.5433974090E-01 0.1000000000E+01 0.1000000000E+01 -In D - 0.1021735600E+03 0.1205558956E+00 - 0.2839463200E+02 0.4884975820E+00 - 0.8924804500E+01 0.5850189785E+00 -In D - 0.4535363700E+01 0.2508574068E+00 - 0.1537148100E+01 0.5693113154E+00 - 0.4994922600E+00 0.3840635104E+00 -#BASIS SET: (15s,12p,6d) -> [6s,5p,2d] -Sn S - 0.1274167400E+05 0.6113529959E-01 - 0.1928469200E+04 0.3672928976E+00 - 0.4238079700E+03 0.6905446954E+00 -Sn SP - 0.5742875030E+03 -0.1127462410E+00 0.1525797960E+00 - 0.1249536520E+03 0.8286347307E-01 0.6110105889E+00 - 0.4039575890E+02 0.9701504517E+00 0.3951548539E+00 -Sn SP - 0.4880661910E+02 -0.2824533571E+00 -0.1509627539E+00 - 0.2383588110E+02 0.6605594709E-01 0.5399677287E+00 - 0.7048295500E+01 0.1081987257E+01 0.6604823107E+00 -Sn SP - 0.6973377530E+01 0.4340355839E+00 0.1195129860E-01 - 0.2693039570E+01 -0.4610285879E+00 0.5067194520E+00 - 0.1025957600E+01 -0.8285579378E+00 0.5529105830E+00 -Sn SP - 0.1131462610E+01 0.5252084707E+00 -0.2107052591E-01 - 0.2034091770E+00 -0.1229226474E+01 -0.9905913714E+00 -Sn SP - 0.7056383040E-01 0.1000000000E+01 0.1000000000E+01 -Sn D - 0.1080563000E+03 0.1198237020E+00 - 0.3013157600E+02 0.4875910081E+00 - 0.9530035900E+01 0.5849874098E+00 -Sn D - 0.4962609800E+01 0.2529487035E+00 - 0.1712082900E+01 0.5727612080E+00 - 0.5771945100E+00 0.3690387051E+00 -#BASIS SET: (15s,12p,6d) -> [6s,5p,2d] -Sb S - 0.1328938300E+05 0.6098430000E-01 - 0.2010521800E+04 0.3668487000E+00 - 0.4416981500E+03 0.6910501000E+00 -Sb SP - 0.5988890500E+03 -0.1127201340E+00 0.1530671170E+00 - 0.1300386010E+03 0.8264432608E-01 0.6135972481E+00 - 0.4213286020E+02 0.9702578608E+00 0.3916990150E+00 -Sb SP - 0.5151332880E+02 -0.2770433377E+00 -0.1378698580E+00 - 0.2443594590E+02 0.5750323393E-01 0.5363549769E+00 - 0.7420930800E+01 0.1084702829E+01 0.6508676379E+00 -Sb SP - 0.7314235410E+01 0.4403811641E+00 0.1530518090E-01 - 0.2844052860E+01 -0.4737340951E+00 0.5160832191E+00 - 0.1105854670E+01 -0.8221349682E+00 0.5387570471E+00 -Sb SP - 0.1278637290E+01 0.6016951047E+00 -0.2225275660E-01 - 0.2412320970E+00 -0.1258692017E+01 -0.9896433641E+00 -Sb SP - 0.8662967320E-01 0.1000000000E+01 0.1000000000E+01 -Sb D - 0.1158095500E+03 0.1166279038E+00 - 0.3230583500E+02 0.4834363158E+00 - 0.1025032800E+02 0.5901395192E+00 -Sb D - 0.5486210200E+01 0.2483655969E+00 - 0.1921619600E+01 0.5743153928E+00 - 0.6660626500E+00 0.3643043954E+00 -#BASIS SET: (15s,12p,6d) -> [6s,5p,2d] -Te S - 0.1379656000E+05 0.6108620183E-01 - 0.2088879800E+04 0.3669629110E+00 - 0.4593931900E+03 0.6907944207E+00 -Te SP - 0.6232631250E+03 -0.1128200240E+00 0.1534194779E+00 - 0.1353600050E+03 0.8225243100E-01 0.6148996146E+00 - 0.4400048430E+02 0.9706007190E+00 0.3895162447E+00 -Te SP - 0.5419078330E+02 -0.2744120347E+00 -0.1433312141E+00 - 0.2582039000E+02 0.5182968462E-01 0.5391881202E+00 - 0.7809583200E+01 0.1087621523E+01 0.6522850782E+00 -Te SP - 0.7764216830E+01 0.4467305520E+00 0.1274619601E-01 - 0.3043931600E+01 -0.4694704190E+00 0.5221231254E+00 - 0.1199252880E+01 -0.8298104900E+00 0.5326613984E+00 -Te SP - 0.1340363800E+01 0.5904699297E+00 -0.2558833989E-01 - 0.2780883850E+00 -0.1281968387E+01 -0.9871016265E+00 -Te SP - 0.9672607420E-01 0.1000000000E+01 0.1000000000E+01 -Te D - 0.1214083000E+03 0.1169135914E+00 - 0.3401521700E+02 0.4835554645E+00 - 0.1086913800E+02 0.5883863568E+00 -Te D - 0.5803111300E+01 0.2601938950E+00 - 0.2058065800E+01 0.5797757888E+00 - 0.7328302100E+00 0.3405579934E+00 -#BASIS SET: (15s,12p,6d) -> [6s,5p,2d] -I S - 0.1435118600E+05 0.6100280121E-01 - 0.2173074100E+04 0.3666398073E+00 - 0.4778720500E+03 0.6911306137E+00 -I SP - 0.6481886590E+03 -0.1128506660E+00 0.1541144881E+00 - 0.1403064480E+03 0.8322833753E-01 0.6194617634E+00 - 0.4569880120E+02 0.9697515913E+00 0.3837583163E+00 -I SP - 0.5669468950E+02 -0.2736964882E+00 -0.1523216720E+00 - 0.2748875260E+02 0.4649967921E-01 0.5437685671E+00 - 0.8209095830E+01 0.1091576055E+01 0.6561678541E+00 -I SP - 0.8191678650E+01 0.4508277048E+00 0.1186987900E-01 - 0.3244595590E+01 -0.4632093728E+00 0.5265245819E+00 - 0.1300489090E+01 -0.8386360157E+00 0.5266076079E+00 -I SP - 0.1451380120E+01 0.6658514628E+00 -0.2754130961E-01 - 0.3281033130E+00 -0.1328583874E+01 -0.9851368322E+00 -I SP - 0.1150758940E+00 0.1000000000E+01 0.1000000000E+01 -I D - 0.1280902600E+03 0.1158636044E+00 - 0.3598237800E+02 0.4820494181E+00 - 0.1155111600E+02 0.5894448221E+00 -I D - 0.6146152300E+01 0.2681817060E+00 - 0.2220937000E+01 0.5800614130E+00 - 0.8099120200E+00 0.3262263073E+00 -#BASIS SET: (15s,12p,6d) -> [6s,5p,2d] -Xe S - 0.1490223600E+05 0.6099689663E-01 - 0.2256538300E+04 0.3666289798E+00 - 0.4963731700E+03 0.6911154619E+00 -Xe SP - 0.6736610920E+03 -0.1129127500E+00 0.1544274850E+00 - 0.1458490890E+03 0.8290529191E-01 0.6206173538E+00 - 0.4757707550E+02 0.9700289051E+00 0.3820041019E+00 -Xe SP - 0.5916752090E+02 -0.2739774065E+00 -0.1518571811E+00 - 0.2861159240E+02 0.4553005619E-01 0.5471506593E+00 - 0.8596596290E+01 0.1092527552E+01 0.6519540313E+00 -Xe SP - 0.8638676160E+01 0.4558408016E+00 0.9585055706E-02 - 0.3462817980E+01 -0.4617354976E+00 0.5298192868E+00 - 0.1401039790E+01 -0.8442883033E+00 0.5235984968E+00 -Xe SP - 0.1578474100E+01 0.7277717934E+00 -0.2807244179E-01 - 0.3750814120E+00 -0.1362797075E+01 -0.9842642086E+00 -Xe SP - 0.1331789700E+00 0.1000000000E+01 0.1000000000E+01 -Xe D - 0.1349133100E+03 0.1150104908E+00 - 0.3795638700E+02 0.4815951616E+00 - 0.1222747500E+02 0.5896132529E+00 -Xe D - 0.6600492800E+01 0.2718844011E+00 - 0.2398051300E+01 0.5855569025E+00 - 0.8864823900E+00 0.3127456013E+00 -#BASIS SET: (18s,12p,6d) -> [7s,6p,2d] -Cs S - 15525.8660000 0.0607240 - 2349.0055000 0.3658420 - 516.2355500 0.6920470 -Cs S - 687.5050500 -0.1102130 - 67.1911570 0.7272030 - 27.9920030 0.3401430 -Cs S - 60.1681880 -0.2753150 - 10.8686940 0.8901280 - 4.7407050 0.2648630 -Cs S - 9.8871630 -0.3688270 - 2.3693430 0.8325820 - 1.1416760 0.3887890 -Cs S - 1.7690780 -0.3409420 - 0.3836200 0.7000970 - 0.1713060 0.4934520 -Cs S - 0.2118490 -0.2750220 - 0.0403240 0.1936040 -Cs S - 0.0170580 1.0000000 -Cs P - 1024.2833000 0.0791850 - 239.6488900 0.4199330 - 71.2555480 0.6432510 -Cs P - 139.4586400 -0.0331230 - 25.8108100 0.3891080 - 10.1394520 0.6790330 -Cs P - 4.3242440 0.3816690 - 1.9364150 0.5769760 - 0.8145050 0.1154050 -Cs P - 0.5945840 1.0000000 -Cs P - 0.2749920 1.0000000 -Cs P - 0.1115530 1.0000000 -Cs D - 144.0513900 0.1118300 - 40.5051460 0.4768350 - 13.0862440 0.5954170 -Cs D - 7.3715780 0.2537250 - 2.7248240 0.5788860 - 1.0266780 0.3325980 -END diff --git a/tests/python/unit_tests/atomic_densities/__init__.py b/tests/python/unit_tests/atomic_densities/__init__.py deleted file mode 100644 index 4851bf40..00000000 --- a/tests/python/unit_tests/atomic_densities/__init__.py +++ /dev/null @@ -1,14 +0,0 @@ -# Copyright 2023 NWChemEx-Project -# -# Licensed under the Apache License, Version 2.0 (the "License"); -# you may not use this file except in compliance with the License. -# You may obtain a copy of the License at -# -# http://www.apache.org/licenses/LICENSE-2.0 -# -# Unless required by applicable law or agreed to in writing, software -# distributed under the License is distributed on an "AS IS" BASIS, -# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. -# See the License for the specific language governing permissions and -# limitations under the License. - diff --git a/tests/python/unit_tests/atomic_densities/test_atomic_densities.py b/tests/python/unit_tests/atomic_densities/test_atomic_densities.py deleted file mode 100644 index 90129c06..00000000 --- a/tests/python/unit_tests/atomic_densities/test_atomic_densities.py +++ /dev/null @@ -1,32 +0,0 @@ -# -# Copyright 2023 NWChemEx-Project -# -# Licensed under the Apache License, Version 2.0 (the "License"); -# you may not use this file except in compliance with the License. -# You may obtain a copy of the License at -# -# http://www.apache.org/licenses/LICENSE-2.0 -# -# Unless required by applicable law or agreed to in writing, software -# distributed under the License is distributed on an "AS IS" BASIS, -# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. -# See the License for the specific language governing permissions and -# limitations under the License. -# - -import pluginplay -import chemist -import simde -import chemcache -import unittest - - -class TestAtomicDensities(unittest.TestCase): - - def test_sto3g_atomic_dm(self): - - mm = pluginplay.ModuleManager() - chemcache.load_modules(mm) - mod = mm.at('sto-3g atomic dm') - - # TODO: Test when property type is exposed From 62f2e332f001183533acea8c7c17b6b6237c076f Mon Sep 17 00:00:00 2001 From: "Jonathan M. Waldrop" Date: Tue, 9 Jan 2024 12:57:53 -0600 Subject: [PATCH 3/3] remove unused script, update ref data generation script --- .github/workflows/scripts/build_and_test.sh | 68 ------------------- .../scripts/generate_reference_data.sh | 7 +- 2 files changed, 4 insertions(+), 71 deletions(-) delete mode 100755 .github/workflows/scripts/build_and_test.sh diff --git a/.github/workflows/scripts/build_and_test.sh b/.github/workflows/scripts/build_and_test.sh deleted file mode 100755 index 148405da..00000000 --- a/.github/workflows/scripts/build_and_test.sh +++ /dev/null @@ -1,68 +0,0 @@ -#!/bin/sh - -# Wraps the process for configuring, building, and testing an NWX repo -# -# Usage: -# build_and_test.sh -# -# Other variables: -# cmake_version: the version of cmake being used in the format x.y.z -# - -set -e # Exit with error if any command fails - -arch=Linux-x86_64 -cmake_root=$(pwd)/cmake-"${cmake_version}"-"${arch}" -cmake_command=cmake #"${cmake_root}/bin/cmake" -ctest_command=ctest #"${cmake_root}/bin/ctest" -toolchain_file=$(pwd)/toolchain.cmake - -#Step 1: Write toolchain.cmake -# TODO: Do we really need all this? I Just took what was in all the old files -# and combined it here. -echo "set(BUILD_TESTING ON)" > "${toolchain_file}" -{ - echo "set(CMAKE_CXX_STANDARD 17)" - echo 'set(CMAKE_POSITION_INDEPENDENT_CODE TRUE)' - echo "set(BUILD_SHARED_LIBS ON)" - echo "set(CATCH_ENABLE_COVERAGE ON)" - echo "set(CMAKE_PREFIX_PATH $(pwd)/install)" - echo 'set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage -std=c++17")' - echo 'set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -DOMPI_SKIP_MPICXX")' - echo 'set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} --coverage")' - echo 'set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -fprofile-arcs")' - echo "set(CMAIZE_GITHUB_TOKEN ${CPP_GITHUB_TOKEN})" - echo 'set(CMAKE_BUILD_TYPE Debug)' - echo 'set(ENABLE_SCALAPACK ON)' - echo 'set(LIBDIR "/usr/lib/x86_64-linux-gnu")' - echo 'set(BLAS_LIBRARIES "-L${LIBDIR} -lopenblas")' - echo 'set(LAPACK_LIBRARIES "-L${LIBDIR} -llapack ${BLAS_LIBRARIES}")' - echo 'set(ScaLAPACK_LIBRARIES "-L${LIBDIR} -lscalapack-openmpi ${LAPACK_LIBRARIES}")' - #echo 'set(blacs_LIBRARIES ${SCALAPACK_LIBRARIES})' - #echo 'set(scalapack_LIBRARIES ${SCALAPACK_LIBRARIES})' - #echo 'set(lapack_LIBRARIES ${LAPACK_LIBRARIES})' -} >> "${toolchain_file}" - -#Step 2: Configure -if command -v ninja &> /dev/null -then - ${cmake_command} -GNinja -H. -Bbuild -DCMAKE_TOOLCHAIN_FILE="${toolchain_file}" -else - ${cmake_command} -H. -Bbuild -DCMAKE_TOOLCHAIN_FILE="${toolchain_file}" -fi - -#Step 3: Compile -${cmake_command} --build build - -#Step 4: Unit-test -cd build -${ctest_command} -VV -cd .. - -#Step 5: Generate coverage report -curr_dir=$(pwd) -cd .. -gcovr --root "${curr_dir}" \ - --filter "${curr_dir}" \ - --exclude "${curr_dir}"/tests \ - --xml "${curr_dir}"/coverage.xml diff --git a/.github/workflows/scripts/generate_reference_data.sh b/.github/workflows/scripts/generate_reference_data.sh index 54bd75b5..f8211803 100755 --- a/.github/workflows/scripts/generate_reference_data.sh +++ b/.github/workflows/scripts/generate_reference_data.sh @@ -19,10 +19,11 @@ REF_DATA="reference_data" # Set source code output directories SRC="src/chemcache" -ATOM_DEN="${SRC}/atomic_densities" +EXP_SRC="experimental/src/chemcache" +ATOM_DEN="${EXP_SRC}/atomic_densities" ATOM="${SRC}/atoms" BASES="${SRC}/bases" -ELEC_CONFIGS="${SRC}/electronic_configurations" +ELEC_CONFIGS="${EXP_SRC}/electronic_configurations" MOLES="${SRC}/molecules" # Set data directories @@ -53,7 +54,7 @@ TESTS="tests/chemcache" echo "Calling ${REF_DATA}/generate_atomicinfo.py ${ATOMIC_INFO} ${ATOM}" ${PYTHON} ${REF_DATA}/generate_atomicinfo.py ${ATOMIC_INFO} ${ATOM} -echo "Calling ${REF_DATA}/generate_densities.py ${DENSITIES} ${ATOM_DEN} ${TESTS} -r" +echo "Calling ${REF_DATA}/generate_densities.py ${DENSITIES} ${ATOM_DEN} -r" ${PYTHON} ${REF_DATA}/generate_densities.py ${DENSITIES} ${ATOM_DEN} -r echo "Calling ${REF_DATA}/generate_molecules.py ${MOLECULES} ${MOLES} -r"