diff --git a/CMakeLists.txt b/CMakeLists.txt index e45da6df..53628168 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,7 +1,7 @@ ################################################################################ ## Basic Setup cmake_minimum_required (VERSION 3.2) -project(NTPoly VERSION 2.3) +project(NTPoly VERSION 2.3.1) enable_language(Fortran) ################################################################################ diff --git a/Examples/ComplexMatrix/main.cc b/Examples/ComplexMatrix/main.cc index b32e17d9..94697748 100644 --- a/Examples/ComplexMatrix/main.cc +++ b/Examples/ComplexMatrix/main.cc @@ -47,7 +47,7 @@ void ConstructGuoMatrix(const NTPoly::Matrix_ps &InMat, temp = tlist.GetTripletAt(i); temp_c.index_row = temp.index_row; temp_c.index_column = temp.index_column; - temp_c.point_value = std::complex(0.0,1.0); + temp_c.point_value = std::complex(0.0, 1.0); clist.Append(temp_c); } NTPoly::Matrix_ps CMatrix(SMat.GetActualDimension()); diff --git a/Examples/GraphTheory/main.py b/Examples/GraphTheory/main.py index e3a16595..53d17be1 100644 --- a/Examples/GraphTheory/main.py +++ b/Examples/GraphTheory/main.py @@ -1,4 +1,6 @@ # Generic modules +import random +import numpy import sys # NT Poly @@ -8,9 +10,6 @@ from mpi4py import MPI comm = MPI.COMM_WORLD -import numpy - -import random ########################################################################## if __name__ == "__main__": diff --git a/Examples/HydrogenAtom/main.py b/Examples/HydrogenAtom/main.py index 1393b7f3..176a9780 100644 --- a/Examples/HydrogenAtom/main.py +++ b/Examples/HydrogenAtom/main.py @@ -1,4 +1,5 @@ # Generic modules +import numpy import sys # NTPoly @@ -8,7 +9,6 @@ from mpi4py import MPI comm = MPI.COMM_WORLD -import numpy ########################################################################## if __name__ == "__main__": diff --git a/Examples/MatrixMaps/main.py b/Examples/MatrixMaps/main.py index 1066338b..78e793ec 100644 --- a/Examples/MatrixMaps/main.py +++ b/Examples/MatrixMaps/main.py @@ -20,6 +20,7 @@ def __call__(self): return True return False + ########################################################################## if __name__ == "__main__": rank = comm.Get_rank() diff --git a/Source/C/EigenBounds_c.h b/Source/C/EigenBounds_c.h index c9244bc9..8555cbc8 100644 --- a/Source/C/EigenBounds_c.h +++ b/Source/C/EigenBounds_c.h @@ -6,5 +6,5 @@ void GershgorinBounds_wrp(const int *ih_Hamiltonian, double *max_value, void PowerBounds_wrp(const int *ih_Hamiltonian, double *max_value, const int *ih_solver_parameters); void DistributedEigenDecomposition_wrp(const int *ih_this, int* ih_eigenvectors, - const int *ih_solver_parameters); + const int *ih_solver_parameters); #endif diff --git a/Source/C/ExponentialSolvers_c.h b/Source/C/ExponentialSolvers_c.h index 912e648c..e8682616 100644 --- a/Source/C/ExponentialSolvers_c.h +++ b/Source/C/ExponentialSolvers_c.h @@ -4,7 +4,7 @@ void ComputeExponential_wrp(const int *ih_Input, int *ih_Output, const int *ih_solver_parameters); void ComputeExponentialPade_wrp(const int *ih_Input, int *ih_Output, - const int *ih_solver_parameters); + const int *ih_solver_parameters); void ComputeLogarithm_wrp(const int *ih_Input, int *ih_Output, const int *ih_solver_parameters); diff --git a/Source/Fortran/DensityMatrixSolversModule.F90 b/Source/Fortran/DensityMatrixSolversModule.F90 index f219d17f..4fd53e71 100644 --- a/Source/Fortran/DensityMatrixSolversModule.F90 +++ b/Source/Fortran/DensityMatrixSolversModule.F90 @@ -1275,7 +1275,7 @@ SUBROUTINE ScaleAndFold(Hamiltonian, InverseSquareRoot, nel, Density, & REAL(NTREAL) :: energy_value, energy_value2 !! Temporary Variables TYPE(MatrixMemoryPool_p) :: pool - INTEGER :: outer_counter, inner_counter + INTEGER :: outer_counter INTEGER :: total_iterations !! Optional Parameters diff --git a/Targets/Archer.cmake b/Targets/Archer.cmake new file mode 100644 index 00000000..c77c68be --- /dev/null +++ b/Targets/Archer.cmake @@ -0,0 +1,20 @@ +################################################################################ +# Build file for the archer system. +# Using the default cray compilers +set(CMAKE_SYSTEM_NAME Linux) +set(CMAKE_C_COMPILER cc) +set(CMAKE_Fortran_COMPILER ftn) +set(CMAKE_CXX_COMPILER CC) + +# Library Files +#set(TOOLCHAIN_LIBS "-lblas") + +# Release suggestions +set(CXX_TOOLCHAINFLAGS_RELEASE "-O3 -dynamic") +set(F_TOOLCHAINFLAGS_RELEASE "-O3 -dynamic") + +# Debug suggestions +set(CXX_TOOLCHAINFLAGS_DEBUG "-dynamic") +set(F_TOOLCHAINFLAGS_DEBUG "-dynamic -DPURE=") + +set(TARGET_SUPPORTS_SHARED_LIBS Yes) diff --git a/Targets/Linux.cmake b/Targets/Linux.cmake index 704ea359..1aeaa2f8 100644 --- a/Targets/Linux.cmake +++ b/Targets/Linux.cmake @@ -13,5 +13,5 @@ set(CXX_TOOLCHAINFLAGS_RELEASE "-O3 -openmp -lgomp") set(F_TOOLCHAINFLAGS_RELEASE "-O3 -cpp -openmp") # Debug suggestions -set(CXX_TOOLCHAINFLAGS_DEBUG "-O0 -openmp") -set(F_TOOLCHAINFLAGS_DEBUG "-O0 -cpp -fcheck=all") +set(CXX_TOOLCHAINFLAGS_DEBUG "-O0 -openmp -Wall") +set(F_TOOLCHAINFLAGS_DEBUG "-O0 -cpp -fcheck=all -Wall") diff --git a/UnitTests/test_build.py b/UnitTests/test_build.py index 5656e24f..5786f341 100644 --- a/UnitTests/test_build.py +++ b/UnitTests/test_build.py @@ -7,6 +7,7 @@ from os import environ, chdir from os.path import join + def parse_command(fin, num_commands=1): ''' Keep parsing a command which is wrapped in the github markdown style