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diff --git a/psi4/driver/driver_nbody.py b/psi4/driver/driver_nbody.py | |
index b1c1b2eb5..a21767068 100644 | |
--- a/psi4/driver/driver_nbody.py | |
+++ b/psi4/driver/driver_nbody.py | |
@@ -399,6 +399,7 @@ def build_nbody_compute_list( | |
nbodies: List[Union[int, Literal["supersystem"]]], | |
nfragments: int, | |
return_total_data: bool, | |
+ supersystem_ie_only: bool, | |
verbose: int = 1, |
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#docstring: | |
# - dummy: # Item name required. <dummy> is replaced by the Psi4 internal label used for CMake (e.g., TODO FALSE ENABLE_<dummy>, external/upstream/<dummy>/CMakeLists.txt) and testing (e.g., @using('<dummy>')). | |
# use: !!map # Section required. Important Psi4 dependency usage information. | |
# added: !!str # Field required. Minor version at which <dummy> added to Psi4 ecosystem. v1.0 is earliest value. | |
# deprecated: !!str # Minor version at which <dummy> removed from Psi4 ecosystem. Further fields not present. | |
# required: !!bool # Field required. Whether <dummy> is a required Psi4 dependency. | |
# buildable: !!bool # Field required. If <dummy> is required or enabled, `true` if the Psi4 build system can supply it by building from source or `false` if it must be detectable pre-built. | |
# buildtime: !!bool # Field required. Whether <d |
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import re | |
import sys | |
#sys.path.append('/Users/loriab/linux/psihub/hrw-labfork/psi4/driver') | |
import itertools | |
import numpy as np | |
#import qcdb | |
#from qcdb.exceptions import * |
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github@mac-psinet:~/toolchainconda/conda-bld/llvm-suite_1507343700837/work$ cat ./llvm_tapi_build/CMakeFiles/CMakeError.log | |
Determining if the include file link.h exists failed with the following output: | |
Change Dir: /Users/github/toolchainconda/conda-bld/llvm-suite_1507343700837/work/llvm_tapi_build/CMakeFiles/CMakeTmp | |
Run Build Command:"/usr/bin/make" "cmTC_ad483/fast" | |
/Applications/Xcode.app/Contents/Developer/usr/bin/make -f CMakeFiles/cmTC_ad483.dir/build.make CMakeFiles/cmTC_ad483.dir/build | |
Building C object CMakeFiles/cmTC_ad483.dir/CheckIncludeFile.c.o | |
/Users/github/toolchainconda/conda-bld/llvm-suite_1507343700837/work/bootstrap/bin/clang -I/Users/github/toolchainconda/conda-bld/llvm-suite_1507343700837/_h_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_plac/include -mmacosx-version-min=10.9 -isysroot /Users/github/toolchainconda/conda-bld/llvm-suite_1507343700837 |
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----------------------------------------------------------------------- | |
PSI4: An Open-Source Ab Initio Electronic Structure Package | |
PSI 4.0.0-beta3 Driver | |
Git: Rev 234c0335e5e016f26806d422d91aa94f66fb89ef | |
J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, | |
F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, | |
M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, | |
W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, |
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----------------------------------------------------------------------- | |
PSI4: An Open-Source Ab Initio Electronic Structure Package | |
PSI 4.0.0-beta3 Driver | |
Git: Rev 234c0335e5e016f26806d422d91aa94f66fb89ef | |
J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, | |
F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, | |
M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, | |
W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, |