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https://github.com/TREX-CoE/trexio.git
synced 2024-12-23 04:43:57 +01:00
Merge branch 'TREX-CoE:master' into master
This commit is contained in:
commit
064600afcd
@ -16,7 +16,43 @@ done
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# check that both variables are set
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if [[ -z ${H5_LDFLAGS_LOCAL} ]] || [[ -z ${H5_CFLAGS_LOCAL} ]]; then
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if [[ -z ${H5_LDFLAGS} ]] || [[ -z ${H5_CFLAGS} ]]; then
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which h5cc &> /dev/null
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if [[ $? -eq 0 ]] ; then
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HDF5_tmp_flags=$(h5cc -showconfig \
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| grep 'FLAGS\|Extra libraries:' \
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| awk -F: '{printf("%s "), $2}' )
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echo $HDF5_tmp_flags
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# Find the installation directory and append include/
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HDF5_tmp_inst=$(h5cc -showconfig \
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| grep 'Installation point:' \
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| awk '{print $NF}' )
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echo $HDF5_tmp_inst
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# Add this to the CPPFLAGS
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HDF5_CPPFLAGS="-I${HDF5_tmp_inst}/include"
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HDF5_SHOW=$(h5cc -show)
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# Now sort the flags out based upon their prefixes
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for arg in $HDF5_SHOW $HDF5_tmp_flags ; do
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case "$arg" in
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-I*) echo $HDF5_CPPFLAGS | grep -e "$arg" 2>&1 >/dev/null \
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|| HDF5_CPPFLAGS="$HDF5_CPPFLAGS $arg"
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;;
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-L*) echo $HDF5_LDFLAGS | grep -e "$arg" 2>&1 >/dev/null \
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|| HDF5_LDFLAGS="$HDF5_LDFLAGS $arg"
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;;
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-l*) echo $HDF5_LIBS | grep -e "$arg" 2>&1 >/dev/null \
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|| HDF5_LIBS="$HDF5_LIBS $arg"
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;;
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esac
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done
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export H5_LDFLAGS="$HDF5_LDFLAGS"
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export H5_CFLAGS="$HDF5_CPPFLAGS"
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else
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echo "Paths to the HDF5 installation are not provided. pkgconfig will try to detect them."
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fi
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else
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echo "Using exported H5_LDFLAGS and H5_CFLAGS environment variables."
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fi
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@ -166,7 +166,11 @@ On non-POSIX file systems, the function ~mkdtemp~ might is not defined.
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In that case, we define an alternate one, which is not as safe as the original one.
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#+begin_src c :tangle basic_text.c
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#if defined _POSIX_C_SOURCE && (_POSIX_C_SOURCE - 0) >= 200809L
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#if /* Since glibc 2.19: */ _DEFAULT_SOURCE \
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|| /* Glibc 2.19 and earlier: */ _BSD_SOURCE \
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|| /* Since glibc 2.10: */ _POSIX_C_SOURCE >= 200809L
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/* mkdtemp is defined */
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#else
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char* mkdtemp(char* template) {
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@ -46,7 +46,7 @@ static int test_write_dset_sparse (const char* file_name, const back_end_t backe
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uint64_t chunk_size = (uint64_t) size/N_CHUNKS;
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chunk_size = chunk_size > 0 ? chunk_size : (uint64_t) size;
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int n_chunks = size/chunk_size;
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printf("chunk_size = %ld\n", chunk_size);
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printf("chunk_size = %lld\n", chunk_size);
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printf("n_chunks = %d\n", n_chunks);
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uint64_t offset_f = 0UL + offset;
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@ -55,7 +55,7 @@ static int test_write_dset_sparse (const char* file_name, const back_end_t backe
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// write n_chunks times using write_sparse
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while(offset_d < size) {
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if (offset_d+chunk_size > size) chunk_size = size-offset_d;
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printf("chunk_size = %ld\n", chunk_size);
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printf("chunk_size = %lld\n", chunk_size);
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if (chunk_size == 0L) break;
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rc = trexio_write_mo_2e_int_eri(file, offset_f, chunk_size, &index[4*offset_d], &value[offset_d]);
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printf("%5d: %s\n", __LINE__, trexio_string_of_error(rc));
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@ -163,7 +163,7 @@ static int test_read_dset_sparse (const char* file_name, const back_end_t backen
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printf("%5d: %s\n", __LINE__, trexio_string_of_error(rc));
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/*
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for (int i=0 ; i<chunk_read ; ++i) {
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printf("%d %d | %ld %ld %ld\n", i, index_read[i], offset, offset_file_read, chunk_read);
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printf("%d %d | %lld %lld %lld\n", i, index_read[i], offset, offset_file_read, chunk_read);
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}
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*/
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//assert(rc == TREXIO_SUCCESS);
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@ -184,7 +184,7 @@ static int test_read_dset_sparse (const char* file_name, const back_end_t backen
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printf("%5d: %s\n", __LINE__, trexio_string_of_error(rc));
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assert(rc == TREXIO_END);
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printf("%d %d x\n", (int32_t) index_read[0], (int32_t) (4L*offset_file_read));
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printf("%ld %ld\n", chunk_read, eof_read_size_check);
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printf("%lld %lld\n", chunk_read, eof_read_size_check);
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assert(chunk_read == eof_read_size_check);
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printf("%d %d\n", index_read[0] , (int32_t) (offset_file_read - offset));
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assert(index_read[0] == (int32_t) offset_file_read - offset);
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@ -222,7 +222,7 @@ static int test_read_dset_sparse_size (const char* file_name, const back_end_t b
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// read one chunk using the aforementioned parameters
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rc = trexio_read_mo_2e_int_eri_size(file, &size_written);
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assert(rc == TREXIO_SUCCESS);
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printf("%5d: %ld %ld\n", __LINE__, size_written, size_check);
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printf("%5d: %lld %lld\n", __LINE__, size_written, size_check);
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assert(size_written == size_check);
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// close current session
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@ -69,8 +69,8 @@ subroutine test_write(file_name, back_end)
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double precision :: charge(12)
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double precision :: coord(3,12)
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character(len=:), allocatable :: sym_str
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character(len=:), allocatable :: label(:)
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character(len=32), allocatable :: sym_str
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character(len=8), allocatable :: label(:)
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double precision, allocatable :: energy(:)
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integer , allocatable :: spin(:)
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@ -131,7 +131,7 @@ subroutine test_write(file_name, back_end)
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basis_shell_num = 24
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basis_nucleus_index = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 /)
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allocate(character(len=8) :: label(12))
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allocate(label(12))
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label(1) = 'C'
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label(2) = 'Na'
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label(3) = 'C'
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@ -611,13 +611,13 @@ def get_detailed_num_dict (configuration: dict) -> dict:
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tmp_dict.update(get_dtype_dict(v2[0], 'num'))
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if v2[0] in ['int', 'dim', 'dim readonly']:
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tmp_dict['trex_json_int_type'] = v2[0]
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tmp_dict['is_index'] = 'false'
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tmp_dict['is_index'] = '(false)'
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elif v2[0] in ['index']:
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tmp_dict['trex_json_int_type'] = v2[0]
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tmp_dict['is_index'] = 'file->one_based'
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else:
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tmp_dict['trex_json_int_type'] = ''
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tmp_dict['is_index'] = 'false'
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tmp_dict['is_index'] = '(false)'
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num_dict[tmp_num] = tmp_dict
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@ -721,7 +721,7 @@ def split_dset_dict_detailed (datasets: dict) -> tuple:
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if 'index' in datatype:
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tmp_dict['is_index'] = 'file->one_based'
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else:
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tmp_dict['is_index'] = 'false'
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tmp_dict['is_index'] = '(false)'
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# add the list of dimensions
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tmp_dict['dims'] = [dim.replace('.','_') for dim in v[1]]
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