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Code Issues Releases Wiki Activity

Updated install scripts

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This commit is contained in:
Anthony Scemama 2016-12-02 11:53:56 +01:00
parent d45d53be71
commit 07b48ef2f7
13 changed files with 79 additions and 69 deletions
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2
README.md
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@ -24,7 +24,7 @@ Demo
* Python >= 2.6
* GNU make
* Bash
* Blast/Lapack
* Blas/Lapack
* unzip
* g++ (For ninja)

13
configure vendored
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@ -70,9 +70,10 @@ d_dependency = {
"resultsFile": ["python"],
"emsl": ["python"],
"gcc": [],
"gmp": [ "gcc", "make" ],
"g++": [],
"zeromq" : [ "g++" ],
"f77zmq" : [ "zeromq", "python" ],
"zeromq" : [ "g++", "make" ],
"f77zmq" : [ "zeromq", "python", "make" ],
"python": [],
"ninja": ["g++", "python"],
"make": [],
@ -131,6 +132,11 @@ ninja = Info(
description=' ninja',
default_path=join(QP_ROOT_BIN, "ninja"))
gmp = Info(
url='https://gmplib.org/download/gmp/gmp-6.1.1.tar.bz2',
description=' GMP library',
default_path=join(QP_ROOT_LIB, "libgmp.so"))
emsl = Info(
url='{head}/LCPQ/EMSL_Basis_Set_Exchange_Local/{tail}'.format(**path_github),
description=' EMSL basis set library',
@ -166,7 +172,7 @@ d_info = dict()
for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
"resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
"zeromq", "f77zmq","bats" ]:
"zeromq", "f77zmq","bats", "gmp" ]:
exec ("d_info['{0}']={0}".format(m))
@ -495,6 +501,7 @@ def create_ninja_and_rc(l_installed):
'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"',
'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"',
'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "",
'export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/include',
'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', "",
'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
'',

0
include/.empty Normal file
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4
install/scripts/build.sh
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@ -4,7 +4,11 @@
BUILD=_build/${TARGET}
rm -rf -- ${BUILD}
mkdir ${BUILD} || exit 1
if [[ -f Downloads/${TARGET}.tar.gz ]] ; then
tar -zxf Downloads/${TARGET}.tar.gz --strip-components=1 --directory=${BUILD} || exit 1
elif [[ -f Downloads/${TARGET}.tar.bz2 ]] ; then
tar -jxf Downloads/${TARGET}.tar.bz2 --strip-components=1 --directory=${BUILD} || exit 1
fi
_install || exit 1
rm -rf -- ${BUILD} _build/${TARGET}.log
exit 0

8
install/scripts/install_curl.sh
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@ -10,10 +10,4 @@ function _install()
mv curl.ermine ${QP_ROOT}/bin/curl || return 1
}
BUILD=_build/${TARGET}
rm -rf -- ${BUILD}
mkdir ${BUILD} || exit 1
tar -xvjf Downloads/${TARGET}.tar.bz2 --strip-components=1 --directory=${BUILD} || exit 1
_install || exit 1
rm -rf -- ${BUILD} _build/${TARGET}.log
exit 0
source scripts/build.sh

3
install/scripts/install_f77zmq.sh
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@ -7,10 +7,9 @@ function _install()
cd ..
QP_ROOT=$PWD
cd -
export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/lib
set -e
set -u
export ZMQ_H="${QP_ROOT}"/lib/zmq.h
export ZMQ_H="${QP_ROOT}"/include/zmq.h
cd "${BUILD}"
make -j 8 || exit 1
mv libf77zmq.a "${QP_ROOT}"/lib || exit 1

17
install/scripts/install_gmp.sh Executable file
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@ -0,0 +1,17 @@
#!/bin/bash -x
TARGET=gmp
function _install()
{
rm -rf -- ${TARGET}
mkdir ${TARGET} || exit 1
cd ..
QP_ROOT=$PWD
cd -
cd ${BUILD}
./configure --prefix=$QP_ROOT && make || exit 1
make install || exit 1
}
source scripts/build.sh

3
install/scripts/install_m4.sh
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@ -8,8 +8,7 @@ function _install()
QP_ROOT=$PWD
cd -
cd ${BUILD}
./configure && make || exit 1
ln -sf ${PWD}/src/m4 ${QP_ROOT}/bin || exit 1
./configure --prefix=$QP_ROOT && make || exit 1
}
source scripts/build.sh

2
install/scripts/install_patch.sh
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@ -9,7 +9,7 @@ function _install()
QP_ROOT=$PWD
cd -
cd ${BUILD}
./configure --prefix=${QP_ROOT}/install/${TARGET} && make || exit 1
./configure --prefix=${QP_ROOT} && make || exit 1
make install || exit 1
cd -
cp ${TARGET}/bin/${TARGET} ${QP_ROOT}/bin || exit 1

13
install/scripts/install_zeromq.sh
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@ -7,22 +7,13 @@ function _install()
cd ..
QP_ROOT=$PWD
cd -
export C_INCLUDE_PATH="${C_INCLUDE_PATH}":./
set -e
set -u
ORIG=$(pwd)
cd "${BUILD}"
./configure --without-libsodium || exit 1
./configure --prefix=$QP_ROOT --without-libsodium || exit 1
make -j 8 || exit 1
rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.?
cp .libs/libzmq.a "${QP_ROOT}"/lib
cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
# cp src/.libs/libzmq.a "${QP_ROOT}"/lib
# cp src/.libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.4
cp include/{zmq.h,zmq_utils.h} "${QP_ROOT}"/lib
cd "${QP_ROOT}"/lib
ln -s libzmq.so.5 libzmq.so
# ln -s libzmq.so.4 libzmq.so
make install || exit 1
cd ${ORIG}
return 0
}

7
install/scripts/install_zlib.sh
View File

@ -11,11 +11,8 @@ function _install()
cd -
cd ${BUILD}
./configure && make || exit 1
make install prefix=$QP_ROOT/install/${TARGET} || exit 1
ln -s -f $QP_ROOT/install/${TARGET}/lib/libz.so $QP_ROOT/lib || exit 1
ln -s -f $QP_ROOT/install/${TARGET}/lib/libz.a $QP_ROOT/lib || exit 1
ln -s -f $QP_ROOT/install/${TARGET}/include/zlib.h $QP_ROOT/lib || exit 1
ln -s -f $QP_ROOT/install/${TARGET}/include/zconf.h $QP_ROOT/lib || exit 1
./configure --prefix=$QP_ROOT && make || exit 1
make install || exit 1
}
source scripts/build.sh

68
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -174,43 +174,45 @@ END_PROVIDER
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
N_states_diag,size(CI_eigenvectors_dressed,1))
double precision :: u_dot_u
double precision, allocatable :: h(:,:), s(:,:)
allocate (h(N_states,N_states), s(N_states,N_states))
do i=1,N_states
do j=1,N_states
s(i,j) = u_dot_v(CI_eigenvectors_dressed(1,i),CI_eigenvectors_dressed(1,j),N_det)
print *, 'S(',i,',',j,')', s(i,j)
enddo
enddo
! double precision :: u_dot_u
! double precision, allocatable :: h(:,:,:), s(:,:)
! allocate (h(N_states,N_states,N_states), s(N_states,N_states))
! do i=1,N_states
! do j=1,N_states
! s(i,j) = u_dot_v(CI_eigenvectors_dressed(1,i),CI_eigenvectors_dressed(1,j),N_det)
! print *, 'S(',i,',',j,')', s(i,j)
! enddo
! enddo
!
! do i=1,N_states
! h(i,i) = CI_electronic_energy_dressed(i)
! do j=i+1,N_states
! h(j,i) = (CI_electronic_energy_dressed(j)-CI_electronic_energy_dressed(i)) * s(i,j)
! h(i,j) = -h(j,i)
! print *, 'h(',i,',',i,')', h(i,j)
! enddo
! print *, 'h(',i,',',i,')', h(i,i)
! enddo
! call lapack_diag(eigenvalues,eigenvectors, h,size(h,1),N_states)
! do i=1,N_states
! CI_electronic_energy_dressed(i) = eigenvalues(i)
! do j=1,N_states
! h(i,j) = eigenvectors(i,j)
! enddo
! enddo
! do k=1,N_states
! eigenvectors(1:N_det,k) = 0.d0
! do i=1,N_states
! eigenvectors(1:N_det,k) += CI_eigenvectors_dressed(1:N_det,k) * h(k,i)
! enddo
! enddo
! deallocate(h,s)
!
do i=1,N_states
h(i,i) = CI_electronic_energy_dressed(i)
do j=i+1,N_states
h(j,i) = (CI_electronic_energy_dressed(j)-CI_electronic_energy_dressed(i)) * s(i,j)
h(i,j) = -h(j,i)
print *, 'h(',i,',',i,')', h(i,j)
enddo
print *, 'h(',i,',',i,')', h(i,i)
enddo
call lapack_diag(eigenvalues,eigenvectors, h,size(h,1),N_states)
do i=1,N_states
CI_electronic_energy_dressed(i) = eigenvalues(i)
do j=1,N_states
h(i,j) = eigenvectors(i,j)
enddo
enddo
do k=1,N_states
eigenvectors(1:N_det,k) = 0.d0
do i=1,N_states
eigenvectors(1:N_det,k) += CI_eigenvectors_dressed(1:N_det,k) * h(k,i)
enddo
enddo
deallocate(h,s)
call multi_state(CI_electronic_energy_dressed,CI_eigenvectors_dressed,size(CI_eigenvectors_dressed,1))
deallocate (eigenvectors,eigenvalues)
else if (diag_algorithm == "Lapack") then
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))

4
src/Davidson/u0Hu0.irp.f
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@ -344,7 +344,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
Vt = 0.d0
St = 0.d0
!$OMP DO SCHEDULE(static,1)
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0,2)
do i=shortcut(sh,2),shortcut(sh+1,2)-1
org_i = sort_idx(i,2)
@ -369,7 +369,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
enddo
!$OMP END DO NOWAIT
do sh=1,shortcut(0,1)
!$OMP DO SCHEDULE(static,1)
!$OMP DO SCHEDULE(dynamic)
do sh2=sh,shortcut(0,1)
exa = 0
do ni=1,Nint