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Findif Metadata (#1289)

* Changes to fd tests.

* Fix test after CODATA change

* Remove defunct sow/reap. Change findif to use metadata. (Rough)

* Export existence function for debugging file 1 purposes...

* Adaptation of findif to take molecule in schema and use pure lists.

* Fix test not converged tightly enough for one-electron energy.

* Fixes #1296. Displacements are no longer saved for reading.

* Fixes #1306 and finally gives meta-findif correct file management.

* findif documentation.

* Documentation updates.

* Support findif geom generator with qcdb molecule.

* Findif related test changes.

* Remove non-existent test introduced in previous commit.

* Pull data from metadict where applicable.

* QCElemental compatibility.

* Exclude test failing due to not building high enough AM.

* Remove defunct sow/reap tech.

* Misc. meta-findif fixes.

* Get the singlet and triplet states of methylene right in the test suite.

* Misc. meta-findif changes.
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JonathonMisiewicz authored and andysim committed Nov 1, 2018
1 parent abfc5e1 commit bfc839dd8de959df1b80c1eee974cd5b64a0e9f5
@@ -78,8 +78,11 @@ test_script:
# Failling tests:
# ci-property
#
# Tests requiring AM > 5:
# opt-full-hess-every
#
- ctest --build-config %CONFIGURATION%
--exclude-regex "^(cbs-delta-energy|cbs-xtpl-gradient|dfmp2-ecp|fnocc2|mp2-module|scf5|psimrcc-sp1|pywrap-all|pywrap-cbs1|ci-property)$"
--exclude-regex "^(cbs-delta-energy|cbs-xtpl-gradient|dfmp2-ecp|fnocc2|mp2-module|scf5|psimrcc-sp1|pywrap-all|pywrap-cbs1|ci-property|opt-full-hess-every)$"
--label-regex quick
--output-on-failure
--parallel %NUMBER_OF_PROCESSORS%
@@ -1,6 +1,6 @@
if(NOT (${CMAKE_DISABLE_FIND_PACKAGE_qcelemental}))
include(FindPythonModule)
find_python_module(qcelemental) # ATLEAST 1.0.0 QUIET)
find_python_module(qcelemental ATLEAST 0.1.1 QUIET)
endif()
if(${qcelemental_FOUND})
@@ -20,7 +20,7 @@ else()
ExternalProject_Add(qcelemental_external
BUILD_ALWAYS 1
GIT_REPOSITORY https://github.com/MolSSI/QCElemental
GIT_TAG v0.1.0a
GIT_TAG v0.1.1
CONFIGURE_COMMAND ""
UPDATE_COMMAND ""
BUILD_COMMAND ${PYTHON_EXECUTABLE} setup.py build

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