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Merge pull request #1060 from psi4/loriab-patch-1

accumulate post-rc3 changes
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amjames committed Jul 3, 2018
2 parents 2514c2b + 626e6be commit e015af2144ce89dda6540f5af69d353d30a5f81a
Showing with 24 additions and 0 deletions.
  1. +21 −0 codemeta.json
  2. +2 −0 external/downstream/v2rdm_casscf/CMakeLists.txt
  3. +1 −0 psi4/driver/qcdb/interface_dftd3.py
@@ -270,6 +270,27 @@
"affiliation": "University of Sheffield",
"@id": "https://orcid.org/0000-0002-9977-0835",
"@id": "https://github.com/robashaw"
},
{
"@type": "Person",
"givenName": "Edward",
"additionalName": "T.",
"familyName": "Seidl",
"affiliation": "Center for Computational Quantum Chemistry, University of Georgia"
},
{
"@type": "Person",
"givenName": "Curtis",
"additionalName": "L.",
"familyName": "Janssen",
"affiliation": "Center for Computational Quantum Chemistry, University of Georgia"
},
{
"@type": "Person",
"givenName": "Matthew",
"additionalName": "L.",
"familyName": "Leininger",
"affiliation": "Center for Computational Molecular Science and Technology, Georgia Institute of Technology"
}
],
"developmentStatus": "active",
@@ -28,12 +28,14 @@ if(${ENABLE_v2rdm_casscf})
-DPYMOD_INSTALL_LIBDIR=${PYMOD_INSTALL_LIBDIR}
-DENABLE_XHOST=${ENABLE_XHOST}
-DENABLE_GENERIC=${ENABLE_GENERIC}
-DOpenMP_LIBRARY_DIRS=${OpenMP_LIBRARY_DIRS}
-Dpsi4_DIR=${STAGED_INSTALL_PREFIX}/share/cmake/psi4
-Dpybind11_DIR=${pybind11_DIR}
-DTargetLAPACK_DIR=${TargetLAPACK_DIR}
CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS}
-DCMAKE_CXX_FLAGS:STRING=${CMAKE_CXX_FLAGS}
-DCMAKE_Fortran_FLAGS:STRING=${CMAKE_Fortran_FLAGS}
-DCMAKE_PREFIX_PATH:PATH=${STAGED_INSTALL_PREFIX}
INSTALL_COMMAND DESTDIR=${CMAKE_BINARY_DIR}/stage ${CMAKE_MAKE_PROGRAM} install)
set(v2rdm_casscf_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/v2rdm_casscf CACHE PATH "path to internally built v2rdm_casscfConfig.cmake" FORCE)
@@ -198,6 +198,7 @@ def run_dftd3(mol, func=None, dashlvl=None, dashparam=None, dertype=None, verbos
# We seem to have a problem with one atom, force the correct result
if numAtoms == 1:
os.chdir(current_directory)
dashd = 0.0
dashdderiv = core.Matrix(1, 3)

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