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Merge branch 'master' of github.com:TREX-CoE/qmckl

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This commit is contained in:
Gianfranco Abrusci 2022-02-03 18:31:20 +01:00
commit ff5e620765
4 changed files with 218 additions and 224 deletions
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108
.github/workflows/test-build.yml vendored
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@ -18,70 +18,94 @@ jobs:
- name: Install dependencies - name: Install dependencies
run: sudo apt-get install emacs autoconf libhdf5-dev run: sudo apt-get install emacs autoconf libhdf5-dev
- name: Install trexio #- name: Install trexio from the distribution tarball
# run: |
# export TAG=v2.1.0
# export VERSION=2.1.0
# wget https://github.com/TREX-CoE/trexio/releases/download/${TAG}/trexio-${VERSION}.tar.gz
# tar -zxf trexio-${VERSION}.tar.gz
# cd trexio-${VERSION}
# ./configure --prefix=/usr
# make -j 4
# sudo make install
- name: Install the latest TREXIO from the GitHub clone
run: | run: |
export TAG=v2.1.0 git clone https://github.com/TREX-CoE/trexio.git
export VERSION=2.1.0 cd trexio
wget https://github.com/TREX-CoE/trexio/releases/download/${TAG}/trexio-${VERSION}.tar.gz ./autogen.sh
tar -zxf trexio-${VERSION}.tar.gz
cd trexio-${VERSION}
./configure --prefix=/usr ./configure --prefix=/usr
make -j 8 make -j 4
sudo make install sudo make install
- name: Build - name: Build QMCkl
run: | run: |
./autogen.sh ./autogen.sh
./configure --enable-silent-rules --enable-debug ./configure --enable-silent-rules --enable-debug
make -j 8 make -j 4
- name: Run test - name: Run test
run: | run: make -j 4 check
make -j check
- name: Archive test log file - name: Archive test log file
if: failure() if: failure()
uses: actions/upload-artifact@v2 uses: actions/upload-artifact@v2
with: with:
name: test-report name: test-report-ubuntu
path: test-suite.log path: test-suite.log
- name: Dist test - name: Dist test
run: | run: make distcheck
make distcheck
- name: Archive test log file - name: Archive test log file
if: failure() if: failure()
uses: actions/upload-artifact@v2 uses: actions/upload-artifact@v2
with: with:
name: dist-report name: dist-report-ubuntu
path: test-suite.log path: test-suite.log
x86_macos:
# x86_macos: runs-on: macos-latest
# name: x86 MacOS latest
# runs-on: macos-latest
# name: x86 MacOS latest steps:
# - uses: actions/checkout@v2
# steps: - name: install dependencies
# - uses: actions/checkout@v2 run: brew install emacs hdf5 automake pkg-config
# - name: install dependencies
# run: | - name: Symlink gfortran (macOS)
# brew install gfortran-10 if: runner.os == 'macOS'
# brew install emacs run: |
# brew install autoconf automake libtool # make sure gfortran is available
# - name: install trexio # https://github.com/actions/virtual-environments/issues/2524
# run: | # https://github.com/cbg-ethz/dce/blob/master/.github/workflows/pkgdown.yaml
# wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz sudo ln -s /usr/local/bin/gfortran-10 /usr/local/bin/gfortran
# tar -zxf trexio-1.0.0.tar.gz sudo mkdir /usr/local/gfortran
# cd trexio-1.0.0 sudo ln -s /usr/local/Cellar/gcc@10/*/lib/gcc/10 /usr/local/gfortran/lib
# ./configure gfortran --version
# make -j 8
# sudo make install - name: Install the latest TREXIO from the GitHub clone
# - name: Run test run: |
# run: | git clone https://github.com/TREX-CoE/trexio.git
# ./autogen.sh cd trexio
# ./configure --enable-silent-rules --enable-debug ./autogen.sh
# make -j 8 ./configure --prefix=${PWD}/_install --enable-silent-rules
# make -j check make -j 4
# make distcheck make install
- name: Build QMCkl
run: |
export PKG_CONFIG_PATH=${PWD}/trexio/_install/lib/pkgconfig:$PKG_CONFIG_PATH
./autogen.sh
./configure --enable-silent-rules --enable-debug
make -j 4
- name: Run test
run: make -j 4 check
- name: Archive test log file
if: failure()
uses: actions/upload-artifact@v2
with:
name: test-report-macos
path: test-suite.log

1
configure.ac
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@ -75,7 +75,6 @@ AC_PROG_CC
m4_version_prereq([2.70],[], [AC_PROG_CC_C99]) m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])]) AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])])
AC_PROG_CC_C_O AC_PROG_CC_C_O
AC_PROG_F77
AC_PROG_FC AC_PROG_FC
AC_PROG_FC_C_O AC_PROG_FC_C_O
AC_FC_SRCEXT([f90]) AC_FC_SRCEXT([f90])

39
org/qmckl_jastrow.org
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@ -350,7 +350,7 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); assert (ctx != NULL);
ctx->jastrow.uninitialized = (1 << 6) - 1; ctx->jastrow.uninitialized = (1 << 5) - 1;
/* Default values */ /* Default values */
@ -634,7 +634,6 @@ qmckl_exit_code qmckl_set_jastrow_type_nucl_vector (qmckl_context context, con
qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector); qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector);
qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector); qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector);
qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector); qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector);
qmckl_exit_code qmckl_set_jastrow_dependencies (qmckl_context context);
#+end_src #+end_src
#+NAME:pre2 #+NAME:pre2
@ -651,8 +650,8 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
ctx->jastrow.uninitialized &= ~mask; ctx->jastrow.uninitialized &= ~mask;
ctx->jastrow.provided = (ctx->jastrow.uninitialized == 0); ctx->jastrow.provided = (ctx->jastrow.uninitialized == 0);
if (ctx->jastrow.provided) { if (ctx->jastrow.provided) {
//qmckl_exit_code rc_ = qmckl_set_jastrow_dependencies(context); qmckl_exit_code rc_ = qmckl_finalize_jastrow(context);
//if (rc_ != QMCKL_SUCCESS) return rc_; if (rc_ != QMCKL_SUCCESS) return rc_;
} }
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
@ -919,30 +918,6 @@ qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double cons
<<post2>> <<post2>>
} }
qmckl_exit_code qmckl_set_jastrow_dependencies(qmckl_context context) {
<<pre2>>
/* Check for electron data */
if (!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_provide_ee_distance",
NULL);
}
/* Check for nucleus data */
if (!(ctx->nucleus.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_provide_en_distance",
NULL);
}
int32_t mask = 1 << 6;
<<post2>>
}
#+end_src #+end_src
When the required information is completely entered, other data structures are When the required information is completely entered, other data structures are
@ -989,13 +964,9 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
NULL); NULL);
} }
qmckl_exit_code rc = QMCKL_FAILURE; qmckl_exit_code rc = QMCKL_SUCCESS;
return rc; return rc;
/* ----------------------------------- */
/* Start calculation of data */
/* ----------------------------------- */
} }
#+end_src #+end_src
@ -1427,8 +1398,6 @@ rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_cord_vector(context, cord_vector); rc = qmckl_set_jastrow_cord_vector(context, cord_vector);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_dependencies(context);
assert(rc == QMCKL_SUCCESS);
/* Check if Jastrow is properly initialized */ /* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context)); assert(qmckl_jastrow_provided(context));

4
share/qmckl/test_data/chbrclf/metadata.txt
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@ -2,10 +2,12 @@ rank_metadata_code 0
rank_metadata_author 0 rank_metadata_author 0
metadata_code_num_isSet 0 metadata_code_num_isSet 0
metadata_author_num_isSet 0 metadata_author_num_isSet 0
metadata_unsafe_isSet 0
len_metadata_package_version 6 len_metadata_package_version 6
metadata_package_version metadata_package_version
2.0.0 2.2.0
len_metadata_description 0 len_metadata_description 0
metadata_description metadata_description
metadata_code metadata_code
metadata_author metadata_author
metadata_unsafe_isSet 0