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Merge branch 'cubeprop_improvements_01' of https://github.com/peterkr…

…aus/psi4 into cubeprop_improvements_01
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PeterKraus committed Sep 6, 2018
2 parents 8f51ac5 + df01fec commit 5c2ac486e3eaa8283a0fbebfaa46e41e065f3dd2
Showing 510 changed files with 58,779 additions and 64,154 deletions.
@@ -2,11 +2,9 @@
Provide a brief description of the PR's purpose here.
## Todos
Notable points that this PR has either accomplished or will accomplish.
* **Developer Interest**
- [ ] Feature1
* **User-Facing for Release Notes**
- [ ] Feature2
Notable points (developer or user-interest) that this PR has or will accomplish.
- [ ] Feature1
- [ ] Feature2
## Questions
- [ ] Question1
View
@@ -26,6 +26,7 @@ matrix:
- clang-3.6
- libhdf5-serial-dev
- gfortran
- g++-4.9
env:
- CXX_COMPILER='clang++-3.6'
- PYTHON_VER='3.6'
@@ -143,7 +144,7 @@ install:
- conda info -a
- conda create -q -n p4env python=$PYTHON_VER psi4 --only-deps -c psi4/label/dev
- source activate p4env
- conda install dftd3 gcp resp snsmp2 pybind11=2.2.3 -c psi4/label/dev
- conda install dftd3 gcp resp snsmp2 pylibefp pybind11=2.2.3 -c psi4/label/dev
- conda list
before_script:
- python -V
@@ -181,10 +182,10 @@ before_script:
- cd build
- ../.scripts/travis_build.sh
script:
- ./stage/${TRAVIS_BUILD_DIR}/Install/bin/psi4 ../tests/tu1-h2o-energy/input.dat
- ./stage/bin/psi4 ../tests/tu1-h2o-energy/input.dat
- python ../.scripts/travis_run_test.py
- python ../.scripts/travis_print_failing.py
- ./stage/${TRAVIS_BUILD_DIR}/Install/bin/psi4 --test
- ./stage/bin/psi4 --test
# safelist
branches:
@@ -193,4 +194,3 @@ branches:
- 1.2.x
- 1.1.x
- 1.0.x
- scfitertopy
View
@@ -120,8 +120,8 @@ option_with_print(ENABLE_OPENMP "Enables OpenMP parallelization" ON)
option_with_print(ENABLE_AUTO_BLAS "Enables CMake to auto-detect BLAS" ON)
option_with_print(ENABLE_AUTO_LAPACK "Enables CMake to auto-detect LAPACK" ON)
option_with_print(ENABLE_PLUGIN_TESTING "Test the plugin templates build and run" OFF)
option_with_flags(ENABLE_XHOST "Enables processor-specific optimization" ON
"-xHost" "-march=native")
option_with_flags(ENABLE_XHOST "Enables processor-specific optimization (with MSVC, it enables AVX2 instructions)" ON
"-xHost" "-march=native" "/arch:AVX2")
option_with_flags(ENABLE_CODE_COVERAGE "Enables details on code coverage" OFF
"-ftest-coverage")
option_with_flags(ENABLE_BOUNDS_CHECK "Enables bounds check in Fortran" OFF
@@ -162,10 +162,11 @@ message(STATUS "Psi4 install: ${CMAKE_INSTALL_PREFIX}")
# * library: not at all
set(Python_ADDITIONAL_VERSIONS 3.7 3.6 3.5) # adjust with CMake minimum FindPythonInterp
find_package(PythonLibsNew 2.7 REQUIRED)
find_package(PythonLibsNew 3.5 REQUIRED)
message(STATUS "${Cyan}Found Python ${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR}${ColourReset}: ${PYTHON_EXECUTABLE} (found version ${PYTHON_VERSION_STRING})")
set(STAGED_INSTALL_PREFIX ${CMAKE_BINARY_DIR}/stage${CMAKE_INSTALL_PREFIX})
set(STAGED_INSTALL_PREFIX ${CMAKE_BINARY_DIR}/stage)
message(STATUS "Psi4 staging: ${STAGED_INSTALL_PREFIX}")
add_subdirectory(external/common)
add_subdirectory(external/upstream)
@@ -192,7 +193,7 @@ ExternalProject_Add(psi4-core
simint_external
libxc_external
SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/psi4
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX}
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
-DCMAKE_CXX_FLAGS=${CMAKE_CXX_FLAGS}
@@ -244,10 +245,8 @@ ExternalProject_Add(psi4-core
-DRESTRICT_KEYWORD=${RESTRICT_KEYWORD}
-DFC_SYMBOL=${FC_SYMBOL}
-DOpenMP_LIBRARY_DIRS=${OpenMP_LIBRARY_DIRS}
-DDESTDIR=${CMAKE_BINARY_DIR}/stage
CMAKE_CACHE_ARGS -DCMAKE_PREFIX_PATH:PATH=${CMAKE_PREFIX_PATH}
BUILD_ALWAYS 1
INSTALL_COMMAND DESTDIR=${CMAKE_BINARY_DIR}/stage ${CMAKE_MAKE_PROGRAM} install)
BUILD_ALWAYS 1)
add_subdirectory(external/downstream)
add_subdirectory(doc)
View
@@ -0,0 +1,106 @@
platform:
- x64
image:
- Visual Studio 2015
configuration:
- Debug
install:
- set CONDA_ENV=build
- C:\Miniconda3-x64\Scripts\activate base
- conda config --set always_yes yes
- conda create --channel conda-forge
--name %CONDA_ENV%
deepdiff
mkl-devel
mpmath
networkx
ninja
numpy
pybind11
pytest
- conda clean --all
- activate %CONDA_ENV%
- conda list
before_build:
- call "C:\Program Files\Microsoft SDKs\Windows\v7.1\Bin\SetEnv.cmd" /x64
- call "C:\Program Files (x86)\Microsoft Visual Studio 14.0\VC\vcvarsall.bat" x86_amd64
- set SOURCE_FOLDER=%APPVEYOR_BUILD_FOLDER%
- set BUILD_FOLDER=%SOURCE_FOLDER%\build
- set INSTALL_FOLDER=%SOURCE_FOLDER%\install
- mkdir %BUILD_FOLDER% & cd %BUILD_FOLDER%
# TODO fix OpenMP
- cmake -G Ninja
-DCMAKE_BUILD_TYPE=%CONFIGURATION%
-DCMAKE_INSTALL_PREFIX=%INSTALL_FOLDER%
-DCMAKE_C_FLAGS="/wd4018 /wd4101 /wd4996"
-DCMAKE_CXX_FLAGS="/wd4251 /wd4267"
-DENABLE_OPENMP=OFF
-DENABLE_XHOST=OFF
-DMAX_AM_ERI=5
%SOURCE_FOLDER%
build_script:
- cmake --build .
--config %CONFIGURATION%
-- -j %NUMBER_OF_PROCESSORS%
after_build:
- cmake --build .
--config %CONFIGURATION%
--target install
-- -j %NUMBER_OF_PROCESSORS%
before_test:
- set PYTHONPATH=%INSTALL_FOLDER%\lib
- python -c "import psi4; print(psi4)"
# TODO create psi4.bat and set PATH
- python %INSTALL_FOLDER%\bin\psi4 --version
test_script:
- python %INSTALL_FOLDER%\bin\psi4 %SOURCE_FOLDER%\tests\tu1-h2o-energy\input.dat
#
# Skipped long tests (not enough time to run all of them):
# cbs-delta-energy cbs-xtpl-gradien
# dfmp2-ecp fnocc2
# psimrcc-sp1 pywrap-all
#
# Failling tests:
# casscf-fzc-sp casscf-sa-sp casscf-semi casscf-sp rasscf-sp
# cc-module ci-multi ci-property
# cubeprop
# dfcasscf-fzc-sp dfcasscf-sa-sp dfcasscf-sp dfrasscf-sp
# dfep2-1 dfep2-2
# fsapt2 fsapt-terms sapt-dft1 sapt1 sapt8 tu5-sapt
# json-v11-energy
# molden1 molden2
# mp2-module mpn-bh psi4numpy-dfmp2
# python-3-index-transforms
# pywrap-alias pywrap-cbs1 pywrap-db1
#
- ctest --build-config %CONFIGURATION%
--exclude-regex "^(cbs-delta-energy|cbs-xtpl-gradient|dfmp2-ecp|fnocc2|psimrcc-sp1|pywrap-all|casscf-semi|casscf-fzc-sp|casscf-sa-sp|casscf-sp|ci-multi|ci-property|cubeprop|dfcasscf-fzc-sp|dfcasscf-sa-sp|dfcasscf-sp|dfrasscf-sp|fsapt2|fsapt-terms|molden1|molden2|mp2-module|mpn-bh|pywrap-alias|pywrap-cbs1|pywrap-db1|rasscf-sp|sapt-dft1|sapt1|sapt8|dfep2-1|dfep2-2|tu5-sapt|cc-module|psi4numpy-dfmp2|python-3-index-transforms|json-v11-energy)$"
--label-regex quick
--output-on-failure
--parallel %NUMBER_OF_PROCESSORS%
after_test:
# Run failling tests, but their results are ignored
# TODO fix the tests
- ctest --build-config %CONFIGURATION%
--tests-regex "^(casscf-fzc-sp|casscf-sa-sp|casscf-semi|casscf-sp|ci-multi|ci-property|cubeprop|fcasscf-fzc-sp|dfcasscf-sa-sp|dfcasscf-sp|dfrasscf-sp|fsapt2|fsapt-terms|molden1|molden2|mp2-module|mpn-bh|pywrap-alias|pywrap-cbs1|pywrap-db1|rasscf-sp|sapt-dft1|sapt1|sapt8|dfep2-1|dfep2-2|tu5-sapt|cc-module|psi4numpy-dfmp2|python-3-index-transforms|json-v11-energy)$"
--output-on-failure
--parallel %NUMBER_OF_PROCESSORS% & exit 0
- python %INSTALL_FOLDER%\bin\psi4 --test & exit 0
cache:
- C:\Miniconda3-x64\pkgs
artifacts:
- path: install
name: psi4
- path: build\tests
name: tests
@@ -53,6 +53,11 @@ elseif (CMAKE_CXX_COMPILER_ID MATCHES Clang)
message(FATAL_ERROR "CLANG version must be at least 3.6!")
endif()
elseif (CMAKE_CXX_COMPILER_ID MATCHES MSVC)
if(MSVC_TOOLSET_VERSION LESS 140)
message(FATAL_ERROR "MSVC toolset version must be at least 14.0!")
endif()
else()
message(WARNING "Please add a check in custom_cxxstandard.cmake for ${CMAKE_CXX_COMPILER_ID}.")
endif()
@@ -40,11 +40,11 @@ if(PERL_FOUND AND SPHINX_FOUND AND SPHINX_STUFF_FOUND)
# Static-doc reST files
set(STATICDOC abbr_accents.rst adc.rst appendices.rst basissets.rst
basissets_byelement.rst bibliography.rst cbs.rst cbs_eqn.rst
contributing.rst nbody.rst customizing.rst db.rst detci.rst dfmp2.rst
nbody.rst customizing.rst db.rst detci.rst dfmp2.rst
diatomic.rst documentation.rst energy.rst external.rst fchk.rst
freq.rst gdma.rst glossary_psivariables.rst index.rst intercalls.rst
interfacing.rst introduction.rst methods.rst notes_c.rst notes_py.rst
oeprop.rst opt.rst optking.rst plugins.rst programming.rst prop.rst
oeprop.rst opt.rst optking.rst plugins.rst prog_corelibs.rst prop.rst
psithonfunc.rst psithoninput.rst quickaddalias.rst
basissets_tables.rst quickadddatabase.rst sapt.rst sowreap.rst
testsuite.rst tutorial.rst dft_byfunctional.rst scf.rst mrcc.rst
@@ -57,8 +57,11 @@ if(PERL_FOUND AND SPHINX_FOUND AND SPHINX_STUFF_FOUND)
manage_addon.rst numpy.rst build_planning.rst build_faq.rst
build_obtaining.rst libint.rst erd.rst simint.rst gcp.rst
index_tutorials.rst prog_faq.rst manage_index.rst manage_git.rst
style_c.rst prog_blas.rst add_tests.rst plugin_snsmp2.rst dftnl.rst
libxc.rst gau2grid.rst
prog_style_c.rst prog_blas.rst add_tests.rst plugin_snsmp2.rst dftnl.rst
libxc.rst gau2grid.rst prog_conduct.rst prog_intro.rst prog_newcode.rst
prog_setup.rst prog_welcome.rst prog_ways_to_add.rst
prog_full_integration.rst prog_style_py.rst prog_help.rst
prog_code_intro.rst prog_debug_profile.rst
)
# * compute relative path btwn top_srcdir and objdir/doc/sphinxman
@@ -147,7 +147,7 @@ Miscellaneous
-------------
#. :ref:`faq:writepsi4`
#. :ref:`faq:psi4logos`
.. #. :ref:`faq:getversion`
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