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Add state attrbitute and corresponding functions

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+ remove useless try/except statements in the Python API
This commit is contained in:
q-posev 2022-04-13 16:38:29 +02:00
parent f0189cb8da
commit d234694f33
1 changed files with 177 additions and 158 deletions
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335
src/templates_front/templator_front.org
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@ -527,16 +527,10 @@ def string_of_error(return_code: int) -> str:
"""Decode the TREXIO exit code. """Decode the TREXIO exit code.
Argument is an integer return code that correspond to one of the TREXIO errors. Argument is an integer return code that correspond to one of the TREXIO errors.
Returns a string that contains description of TREXIO ~return_code~.
Returns string that contains description of TREXIO ~return_code~.
""" """
try: return pytr.trexio_string_of_error(return_code)
error_str = pytr.trexio_string_of_error(return_code)
except:
raise
return error_str
#+end_src #+end_src
** Back ends ** Back ends
@ -684,12 +678,15 @@ struct trexio_s {
back_end_t back_end; back_end_t back_end;
char mode; char mode;
bool one_based; bool one_based;
int32_t state;
char version[16]; char version[16];
char padding[6]; /* Ensures the proper alignment of back ends */
}; };
#+end_src #+end_src
*** TREXIO_File Python class
File class for the Python API is defined below.
Use of Python class make it more intuitive and more python-ic
to work with TREXIO files.
#+begin_src python :tangle basic_python.py #+begin_src python :tangle basic_python.py
class File: class File:
@ -707,6 +704,9 @@ class File:
mode: str mode: str
One of the currently supported TREXIO open modes. One of the currently supported TREXIO open modes.
For example, 'r' or 'w'. For example, 'r' or 'w'.
state: int
Active state of the file (needed to write determinant_coefficient).
Default is 0.
isOpen: bool isOpen: bool
Flag indicating whether the current object is still open for I/O Flag indicating whether the current object is still open for I/O
pytrexio_s: pytrexio_s:
@ -724,6 +724,7 @@ class File:
self.filename = filename self.filename = filename
self.mode = mode self.mode = mode
self.back_end = back_end self.back_end = back_end
self.state = 0
self.isOpen = False self.isOpen = False
self.exists = False self.exists = False
@ -759,6 +760,29 @@ class File:
raise Exception("TREXIO File object has not been opened.") raise Exception("TREXIO File object has not been opened.")
def set_state(self, state):
"""Set the state of the TREXIO File."""
if not isinstance(state, int):
raise TypeError("state argument has to be int")
rc = pytr.trexio_set_state(self.pytrexio_s, state)
if rc != TREXIO_SUCCESS:
raise Error(rc)
self.state = state
def get_state(self):
"""Get the state of the TREXIO File."""
rc, state = pytr.trexio_get_state(self.pytrexio_s)
if rc != TREXIO_SUCCESS:
raise Error(rc)
if state != self.state:
raise Exception("Inconsistent state of the TREXIO file.")
return self.state
def inquire(self): def inquire(self):
"""Inquire whether a TREXIO file exists.""" """Inquire whether a TREXIO file exists."""
self.exists = _inquire(self.filename) self.exists = _inquire(self.filename)
@ -774,7 +798,7 @@ class File:
pass pass
#+end_src #+end_src
** Polymorphism of the file handle ** TODO (Remove) : Polymorphism of the file handle
Polymorphism of the ~trexio_t~ type is handled by ensuring that the Polymorphism of the ~trexio_t~ type is handled by ensuring that the
corresponding types for all back ends can be safely casted to corresponding types for all back ends can be safely casted to
@ -939,6 +963,7 @@ trexio_open(const char* file_name, const char mode,
result->back_end = back_end_local; result->back_end = back_end_local;
result->mode = mode; result->mode = mode;
result->one_based = false; // Need to be flipped in Fortran interface result->one_based = false; // Need to be flipped in Fortran interface
result->state = 0; // By default the file corresponds to a ground state
int irc = pthread_mutex_init ( &(result->thread_lock), NULL); int irc = pthread_mutex_init ( &(result->thread_lock), NULL);
if (irc != 0) { if (irc != 0) {
if (rc_open != NULL) *rc_open = TREXIO_FAILURE; if (rc_open != NULL) *rc_open = TREXIO_FAILURE;
@ -1297,12 +1322,9 @@ def _close(trexio_file):
Parameter is a ~trexio_file~ object that has been created by a call to ~open~ function. Parameter is a ~trexio_file~ object that has been created by a call to ~open~ function.
""" """
try: rc = pytr.trexio_close(trexio_file)
rc = pytr.trexio_close(trexio_file) if rc != TREXIO_SUCCESS:
if rc != TREXIO_SUCCESS: raise Error(rc)
raise Error(rc)
except:
raise
#+end_src #+end_src
** File existence ** File existence
@ -1388,6 +1410,74 @@ def _inquire(file_name: str) -> bool:
raise Error(rc) raise Error(rc)
#+end_src #+end_src
** File state
~trexio_set_state~ set an existing ~trexio_t~ file handle to a given state.
~trexio_get_state~ returns current sate of the ~trexio_t~ file handle.
input parameters:
~file~ -- TREXIO file handle.
~state~ -- ~int32_t~ number of state.
output:
~trexio_exit_code~ exit code.
*** C
#+begin_src c :tangle prefix_front.h :exports none
trexio_exit_code trexio_set_state(trexio_t* file, const int32_t num);
trexio_exit_code trexio_get_state(trexio_t* file, int32_t* const num);
#+end_src
#+begin_src c :tangle prefix_front.c
trexio_exit_code
trexio_set_state (trexio_t* file, const int32_t num)
{
if (file == NULL) return TREXIO_INVALID_ARG_1;
file->state = num;
return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_get_state (trexio_t* file, int32_t* const num)
{
if (file == NULL) return TREXIO_INVALID_ARG_1;
if (num == NULL) return TREXIO_INVALID_ARG_2;
*num = file->state;
return TREXIO_SUCCESS;
}
#+end_src
*** Fortran
#+begin_src f90 :tangle prefix_fortran.f90
interface
integer(trexio_exit_code) function trexio_set_state (trex_file, state) bind(C)
use, intrinsic :: iso_c_binding
import
integer(c_int64_t), intent(in), value :: trex_file
integer(c_int32_t), intent(in), value :: state
end function trexio_set_state
end interface
interface
integer(trexio_exit_code) function trexio_get_state (trex_file, state) bind(C)
use, intrinsic :: iso_c_binding
import
integer(c_int64_t), intent(in), value :: trex_file
integer(c_int32_t), intent(out) :: state
end function trexio_get_state
end interface
#+end_src
*** Python
See TREXIO File Python class.
* Templates for front end * Templates for front end
** Description ** Description
@ -1787,12 +1877,9 @@ def write_$group_num$(trexio_file, num_w: $group_num_py_dtype$) -> None:
- Exception from some other error (e.g. RuntimeError). - Exception from some other error (e.g. RuntimeError).
""" """
try: rc = pytr.trexio_write_$group_num$(trexio_file.pytrexio_s, num_w)
rc = pytr.trexio_write_$group_num$(trexio_file.pytrexio_s, num_w) if rc != TREXIO_SUCCESS:
if rc != TREXIO_SUCCESS: raise Error(rc)
raise Error(rc)
except:
raise
#+end_src #+end_src
#+begin_src python :tangle read_attr_num_front.py #+begin_src python :tangle read_attr_num_front.py
@ -1810,12 +1897,9 @@ def read_$group_num$(trexio_file) -> $group_num_py_dtype$:
- Exception from some other error (e.g. RuntimeError). - Exception from some other error (e.g. RuntimeError).
""" """
try: rc, num_r = pytr.trexio_read_$group_num$(trexio_file.pytrexio_s)
rc, num_r = pytr.trexio_read_$group_num$(trexio_file.pytrexio_s) if rc != TREXIO_SUCCESS:
if rc != TREXIO_SUCCESS: raise Error(rc)
raise Error(rc)
except:
raise
return num_r return num_r
#+end_src #+end_src
@ -1834,17 +1918,11 @@ def has_$group_num$(trexio_file) -> bool:
- Exception from some other error (e.g. RuntimeError). - Exception from some other error (e.g. RuntimeError).
""" """
try: rc = pytr.trexio_has_$group_num$(trexio_file.pytrexio_s)
rc = pytr.trexio_has_$group_num$(trexio_file.pytrexio_s) if rc == TREXIO_FAILURE:
if rc == TREXIO_FAILURE: raise Error(rc)
raise Error(rc)
except:
raise
if rc == TREXIO_SUCCESS: return rc == TREXIO_SUCCESS
return True
else:
return False
#+end_src #+end_src
** Templates for front end has/read/write a dataset of numerical data ** Templates for front end has/read/write a dataset of numerical data
@ -2453,7 +2531,7 @@ def write_$group_dset$(trexio_file, dset_w) -> None:
Array of $group_dset$ values to be written. If array data type does not correspond to int64 or float64, the conversion is performed. Array of $group_dset$ values to be written. If array data type does not correspond to int64 or float64, the conversion is performed.
Raises: Raises:
- trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message. - trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message.
- Exception from some other error (e.g. RuntimeError). - Exception from some other error (e.g. RuntimeError).
""" """
@ -2526,7 +2604,7 @@ def read_$group_dset$(trexio_file, dim = None, doReshape = None, dtype = None):
1D NumPy array with ~dim~ elements corresponding to $group_dset$ values read from the TREXIO file. 1D NumPy array with ~dim~ elements corresponding to $group_dset$ values read from the TREXIO file.
Raises: Raises:
- trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message. - trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message.
- Exception from some other error (e.g. RuntimeError). - Exception from some other error (e.g. RuntimeError).
""" """
@ -2553,44 +2631,32 @@ def read_$group_dset$(trexio_file, dim = None, doReshape = None, dtype = None):
if shape is None and doReshape: if shape is None and doReshape:
raise ValueError("Reshaping failure: shape is None.") raise ValueError("Reshaping failure: shape is None.")
try:
rc, dset_64 = pytr.trexio_read_safe_$group_dset$_64(trexio_file.pytrexio_s, dim)
if rc != TREXIO_SUCCESS: rc, dset_64 = pytr.trexio_read_safe_$group_dset$_64(trexio_file.pytrexio_s, dim)
raise Error(rc) if rc != TREXIO_SUCCESS:
except: raise Error(rc)
raise
isConverted = False isConverted = False
dset_converted = None dset_converted = None
if dtype is not None: if dtype is not None:
try: try:
assert isinstance(dtype, type) assert isinstance(dtype, type)
except AssertionError: except AssertionError:
raise TypeError("dtype argument has to be an instance of the type class (e.g. np.float32).") raise TypeError("dtype argument has to be an instance of the type class (e.g. np.float32).")
if not dtype==np.int64 or not dtype==np.float64: if not dtype==np.int64 or not dtype==np.float64:
try: dset_converted = np.array(dset_64, dtype=dtype)
dset_converted = np.array(dset_64, dtype=dtype)
except:
raise
isConverted = True isConverted = True
# additional assert can be added here to check that read_safe functions returns numpy array of proper dimension # additional assert can be added here to check that read_safe functions returns numpy array of proper dimension
if doReshape: if doReshape:
try: # in-place reshaping did not work so I have to make a copy
# in-place reshaping did not work so I have to make a copy if isConverted:
if isConverted: dset_reshaped = np.reshape(dset_converted, shape, order='C')
dset_reshaped = np.reshape(dset_converted, shape, order='C') else:
else: dset_reshaped = np.reshape(dset_64, shape, order='C')
dset_reshaped = np.reshape(dset_64, shape, order='C')
except:
raise
if isConverted: if isConverted:
return dset_converted return dset_converted
@ -2614,17 +2680,11 @@ def has_$group_dset$(trexio_file) -> bool:
- Exception from some other error (e.g. RuntimeError). - Exception from some other error (e.g. RuntimeError).
""" """
try: rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s)
rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s) if rc == TREXIO_FAILURE:
if rc == TREXIO_FAILURE: raise Error(rc)
raise Error(rc)
except:
raise
if rc == TREXIO_SUCCESS: return rc == TREXIO_SUCCESS
return True
else:
return False
#+end_src #+end_src
** Templates for front end has/read/write a dataset of sparse data ** Templates for front end has/read/write a dataset of sparse data
@ -3091,7 +3151,7 @@ def write_$group_dset$(trexio_file: File, offset_file: int, buffer_size: int, in
Array of $group_dset$ values to be written. If array data type does not correspond to float64, the conversion is performed. Array of $group_dset$ values to be written. If array data type does not correspond to float64, the conversion is performed.
Raises: Raises:
- trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message. - trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message.
- Exception from some other error (e.g. RuntimeError). - Exception from some other error (e.g. RuntimeError).
""" """
@ -3245,12 +3305,9 @@ def read_$group_dset$_size(trexio_file) -> int:
- Exception from some other error (e.g. RuntimeError). - Exception from some other error (e.g. RuntimeError).
""" """
try: rc, num_integral = pytr.trexio_read_$group_dset$_size(trexio_file.pytrexio_s)
rc, num_integral = pytr.trexio_read_$group_dset$_size(trexio_file.pytrexio_s) if rc != TREXIO_SUCCESS:
if rc != TREXIO_SUCCESS: raise Error(rc)
raise Error(rc)
except:
raise
return num_integral return num_integral
#+end_src #+end_src
@ -3269,17 +3326,11 @@ def has_$group_dset$(trexio_file) -> bool:
- Exception from some other error (e.g. RuntimeError). - Exception from some other error (e.g. RuntimeError).
""" """
try: rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s)
rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s) if rc == TREXIO_FAILURE:
if rc == TREXIO_FAILURE: raise Error(rc)
raise Error(rc)
except:
raise
if rc == TREXIO_SUCCESS: return rc == TREXIO_SUCCESS
return True
else:
return False
#+end_src #+end_src
** Templates for front end has/read/write a dataset of strings ** Templates for front end has/read/write a dataset of strings
@ -3662,14 +3713,9 @@ def write_$group_dset$(trexio_file, dset_w: list) -> None:
max_str_length = len(max(dset_w, key=len)) + 1 max_str_length = len(max(dset_w, key=len)) + 1
try: rc = pytr.trexio_write_$group_dset$(trexio_file.pytrexio_s, dset_w, max_str_length)
rc = pytr.trexio_write_$group_dset$(trexio_file.pytrexio_s, dset_w, max_str_length) if rc != TREXIO_SUCCESS:
raise Error(rc)
if rc != TREXIO_SUCCESS:
raise Error(rc)
except:
raise
#+end_src #+end_src
#+begin_src python :tangle read_dset_str_front.py #+begin_src python :tangle read_dset_str_front.py
@ -3704,22 +3750,15 @@ def read_$group_dset$(trexio_file, dim = None) -> list:
dim *= dims_list[i] dim *= dims_list[i]
try: rc, dset_1d_r = pytr.trexio_read_$group_dset$_low(trexio_file.pytrexio_s, PYTREXIO_MAX_STR_LENGTH)
rc, dset_1d_r = pytr.trexio_read_$group_dset$_low(trexio_file.pytrexio_s, PYTREXIO_MAX_STR_LENGTH) if rc != TREXIO_SUCCESS:
raise Error(rc)
if rc != TREXIO_SUCCESS:
raise Error(rc)
except:
raise
try: dset_full = dset_1d_r.split(pytr.TREXIO_DELIM)
dset_full = dset_1d_r.split(pytr.TREXIO_DELIM) dset_2d_r = [dset_full[i] for i in range(dim) if dset_full[i]]
dset_2d_r = [dset_full[i] for i in range(dim) if dset_full[i]] if not dset_2d_r:
if not dset_2d_r: raise ValueError(f"Output of {read_$group_dset$.__name__} function cannot be an empty list.")
raise ValueError(f"Output of {read_$group_dset$.__name__} function cannot be an empty list.")
except:
raise
return dset_2d_r return dset_2d_r
#+end_src #+end_src
@ -3738,17 +3777,11 @@ def has_$group_dset$(trexio_file) -> bool:
- Exception from some other error (e.g. RuntimeError). - Exception from some other error (e.g. RuntimeError).
""" """
try: rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s)
rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s) if rc == TREXIO_FAILURE:
if rc == TREXIO_FAILURE: raise Error(rc)
raise Error(rc)
except:
raise
if rc == TREXIO_SUCCESS: return rc == TREXIO_SUCCESS
return True
else:
return False
#+end_src #+end_src
** Templates for front end has/read/write a single string attribute ** Templates for front end has/read/write a single string attribute
@ -3961,13 +3994,9 @@ def write_$group_str$(trexio_file, str_w: str) -> None:
max_str_length = len(str_w) + 1 max_str_length = len(str_w) + 1
try: rc = pytr.trexio_write_$group_str$(trexio_file.pytrexio_s, str_w, max_str_length)
rc = pytr.trexio_write_$group_str$(trexio_file.pytrexio_s, str_w, max_str_length) if rc != TREXIO_SUCCESS:
raise Error(rc)
if rc != TREXIO_SUCCESS:
raise Error(rc)
except:
raise
#+end_src #+end_src
#+begin_src python :tangle read_attr_str_front.py #+begin_src python :tangle read_attr_str_front.py
@ -3985,13 +4014,9 @@ def read_$group_str$(trexio_file) -> str:
- Exception from some other error (e.g. RuntimeError). - Exception from some other error (e.g. RuntimeError).
""" """
try: rc, str_r = pytr.trexio_read_$group_str$(trexio_file.pytrexio_s, PYTREXIO_MAX_STR_LENGTH)
rc, str_r = pytr.trexio_read_$group_str$(trexio_file.pytrexio_s, PYTREXIO_MAX_STR_LENGTH) if rc != TREXIO_SUCCESS:
raise Error(rc)
if rc != TREXIO_SUCCESS:
raise Error(rc)
except:
raise
return str_r return str_r
#+end_src #+end_src
@ -4010,17 +4035,11 @@ def has_$group_str$(trexio_file) -> bool:
- Exception from some other error (e.g. RuntimeError). - Exception from some other error (e.g. RuntimeError).
""" """
try: rc = pytr.trexio_has_$group_str$(trexio_file.pytrexio_s)
rc = pytr.trexio_has_$group_str$(trexio_file.pytrexio_s) if rc == TREXIO_FAILURE:
if rc == TREXIO_FAILURE: raise Error(rc)
raise Error(rc)
except:
raise
if rc == TREXIO_SUCCESS: return rc == TREXIO_SUCCESS
return True
else:
return False
#+end_src #+end_src
** Templates for front end delete an entire group (UNSAFE MODE) ** Templates for front end delete an entire group (UNSAFE MODE)
@ -4196,7 +4215,7 @@ trexio_read_determinant_list (trexio_t* const file, const int64_t offset_file, i
trexio_exit_code trexio_exit_code
trexio_read_safe_determinant_list (trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int64_t* const dset_out, const int64_t dim_out) trexio_read_safe_determinant_list (trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int64_t* const dset_out, const int64_t dim_out)
{ {
return trexio_read_determinant_list(file, offset_file, buffer_size_read, dset_out); return trexio_read_determinant_list(file, offset_file, buffer_size_read, dset_out);
} }
#+end_src #+end_src
@ -4268,7 +4287,7 @@ trexio_write_determinant_list (trexio_t* const file, const int64_t offset_file,
rc = trexio_write_determinant_num_64(file, det_num); rc = trexio_write_determinant_num_64(file, det_num);
file->mode = mode_tmp; file->mode = mode_tmp;
if (rc != TREXIO_SUCCESS) return rc; if (rc != TREXIO_SUCCESS) return rc;
return TREXIO_SUCCESS; return TREXIO_SUCCESS;
} }
@ -4276,7 +4295,7 @@ trexio_exit_code
trexio_write_safe_determinant_list (trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int64_t* dset_in, const int64_t dim_in) trexio_write_safe_determinant_list (trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int64_t* dset_in, const int64_t dim_in)
{ {
return trexio_write_determinant_list(file, offset_file, buffer_size, dset_in); return trexio_write_determinant_list(file, offset_file, buffer_size, dset_in);
} }
#+end_src #+end_src
#+begin_src c :tangle has_determinant_front.c #+begin_src c :tangle has_determinant_front.c
@ -4339,7 +4358,7 @@ trexio_has_determinant_coefficient (trexio_t* const file)
} }
#+end_src #+end_src
*** Fortran interface *** Fortran interface
The ~Fortran~ templates that provide an access to the ~C~ API calls from Fortran. The ~Fortran~ templates that provide an access to the ~C~ API calls from Fortran.
These templates are based on the use of ~iso_c_binding~. Pointers have to be passed by value. These templates are based on the use of ~iso_c_binding~. Pointers have to be passed by value.
@ -4366,7 +4385,7 @@ interface
integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: trex_file
integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: offset_file
integer(c_int64_t), intent(in), value :: buffer_size integer(c_int64_t), intent(in), value :: buffer_size
integer(c_int64_t), intent(in) :: list(*) integer(c_int64_t), intent(in) :: list(*)
integer(c_int64_t), intent(in), value :: list_size integer(c_int64_t), intent(in), value :: list_size
end function trexio_write_safe_determinant_list end function trexio_write_safe_determinant_list
end interface end interface
@ -4381,7 +4400,7 @@ interface
integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: trex_file
integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: offset_file
integer(c_int64_t), intent(inout) :: buffer_size integer(c_int64_t), intent(inout) :: buffer_size
integer(c_int64_t), intent(out) :: list(*) integer(c_int64_t), intent(out) :: list(*)
end function trexio_read_determinant_list end function trexio_read_determinant_list
end interface end interface
@ -4410,7 +4429,7 @@ interface
end interface end interface
#+end_src #+end_src
*** Python interface *** Python interface
#+begin_src python :tangle write_determinant_front.py #+begin_src python :tangle write_determinant_front.py
def write_determinant_list(trexio_file: File, offset_file: int, buffer_size: int, determinants: list) -> None: def write_determinant_list(trexio_file: File, offset_file: int, buffer_size: int, determinants: list) -> None:
@ -4425,13 +4444,13 @@ def write_determinant_list(trexio_file: File, offset_file: int, buffer_size: int
The number of determinants to be skipped in the file when writing. The number of determinants to be skipped in the file when writing.
buffer_size: int buffer_size: int
The number of determinants to write in the file. The number of determinants to write in the file.
determinants: list OR numpy.ndarray determinants: list OR numpy.ndarray
Array of determinant_list to be written. If array data type does not correspond to int64, the conversion is performed. Array of determinant_list to be written. If array data type does not correspond to int64, the conversion is performed.
Raises: Raises:
- trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message. - trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message.
- Exception from some other error (e.g. RuntimeError). - Exception from some other error (e.g. RuntimeError).
""" """
@ -4474,9 +4493,9 @@ def write_determinant_list(trexio_file: File, offset_file: int, buffer_size: int
pass pass
if flatten or convert: if flatten or convert:
rc = pytr.trexio_write_safe_determinant_list(trexio_file.pytrexio_s, offset_file, buffer_size, dets_64) rc = pytr.trexio_write_safe_determinant_list(trexio_file.pytrexio_s, offset_file, buffer_size, dets_64)
else: else:
rc = pytr.trexio_write_safe_determinant_list(trexio_file.pytrexio_s, offset_file, buffer_size, determinants) rc = pytr.trexio_write_safe_determinant_list(trexio_file.pytrexio_s, offset_file, buffer_size, determinants)
if rc != TREXIO_SUCCESS: if rc != TREXIO_SUCCESS:
raise Error(rc) raise Error(rc)
@ -4506,7 +4525,7 @@ def read_determinant_list(trexio_file: File, offset_file: int, buffer_size: int)
False otherwise. False otherwise.
Raises: Raises:
- trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message. - trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message.
- Exception from some other error (e.g. RuntimeError). - Exception from some other error (e.g. RuntimeError).
""" """
@ -4546,7 +4565,7 @@ def read_determinant_list(trexio_file: File, offset_file: int, buffer_size: int)
raise Error(rc) raise Error(rc)
if n_int_read == 0: if n_int_read == 0:
raise ValueError("No integrals have been read from the file.") raise ValueError("No integrals have been read from the file.")
if determinants is None: if determinants is None:
raise ValueError("Returned NULL array from the low-level pytrexio API.") raise ValueError("Returned NULL array from the low-level pytrexio API.")
# conversion to custom types can be performed on the user side, here we only reshape the returned flat array according to int_num # conversion to custom types can be performed on the user side, here we only reshape the returned flat array according to int_num