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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.
Argument is an integer return code that correspond to one of the TREXIO errors.
Returns string that contains description of TREXIO ~return_code~.
Returns a string that contains description of TREXIO ~return_code~.
"""
try:
error_str = pytr.trexio_string_of_error(return_code)
except:
raise
return error_str
return pytr.trexio_string_of_error(return_code)
#+end_src
** Back ends
@ -684,12 +678,15 @@ struct trexio_s {
back_end_t back_end;
char mode;
bool one_based;
int32_t state;
char version[16];
char padding[6]; /* Ensures the proper alignment of back ends */
};
#+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
class File:
@ -707,6 +704,9 @@ class File:
mode: str
One of the currently supported TREXIO open modes.
For example, 'r' or 'w'.
state: int
Active state of the file (needed to write determinant_coefficient).
Default is 0.
isOpen: bool
Flag indicating whether the current object is still open for I/O
pytrexio_s:
@ -724,6 +724,7 @@ class File:
self.filename = filename
self.mode = mode
self.back_end = back_end
self.state = 0
self.isOpen = False
self.exists = False
@ -759,6 +760,29 @@ class File:
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):
"""Inquire whether a TREXIO file exists."""
self.exists = _inquire(self.filename)
@ -774,7 +798,7 @@ class File:
pass
#+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
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->mode = mode;
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);
if (irc != 0) {
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.
"""
try:
rc = pytr.trexio_close(trexio_file)
if rc != TREXIO_SUCCESS:
raise Error(rc)
except:
raise
rc = pytr.trexio_close(trexio_file)
if rc != TREXIO_SUCCESS:
raise Error(rc)
#+end_src
** File existence
@ -1388,6 +1410,74 @@ def _inquire(file_name: str) -> bool:
raise Error(rc)
#+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
** 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).
"""
try:
rc = pytr.trexio_write_$group_num$(trexio_file.pytrexio_s, num_w)
if rc != TREXIO_SUCCESS:
raise Error(rc)
except:
raise
rc = pytr.trexio_write_$group_num$(trexio_file.pytrexio_s, num_w)
if rc != TREXIO_SUCCESS:
raise Error(rc)
#+end_src
#+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).
"""
try:
rc, num_r = pytr.trexio_read_$group_num$(trexio_file.pytrexio_s)
if rc != TREXIO_SUCCESS:
raise Error(rc)
except:
raise
rc, num_r = pytr.trexio_read_$group_num$(trexio_file.pytrexio_s)
if rc != TREXIO_SUCCESS:
raise Error(rc)
return num_r
#+end_src
@ -1834,17 +1918,11 @@ def has_$group_num$(trexio_file) -> bool:
- Exception from some other error (e.g. RuntimeError).
"""
try:
rc = pytr.trexio_has_$group_num$(trexio_file.pytrexio_s)
if rc == TREXIO_FAILURE:
raise Error(rc)
except:
raise
rc = pytr.trexio_has_$group_num$(trexio_file.pytrexio_s)
if rc == TREXIO_FAILURE:
raise Error(rc)
if rc == TREXIO_SUCCESS:
return True
else:
return False
return rc == TREXIO_SUCCESS
#+end_src
** 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.
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).
"""
@ -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.
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).
"""
@ -2553,44 +2631,32 @@ def read_$group_dset$(trexio_file, dim = None, doReshape = None, dtype = None):
if shape is None and doReshape:
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:
raise Error(rc)
except:
raise
rc, dset_64 = pytr.trexio_read_safe_$group_dset$_64(trexio_file.pytrexio_s, dim)
if rc != TREXIO_SUCCESS:
raise Error(rc)
isConverted = False
dset_converted = None
if dtype is not None:
try:
assert isinstance(dtype, type)
except AssertionError:
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:
try:
dset_converted = np.array(dset_64, dtype=dtype)
except:
raise
dset_converted = np.array(dset_64, dtype=dtype)
isConverted = True
# additional assert can be added here to check that read_safe functions returns numpy array of proper dimension
if doReshape:
try:
# in-place reshaping did not work so I have to make a copy
if isConverted:
dset_reshaped = np.reshape(dset_converted, shape, order='C')
else:
dset_reshaped = np.reshape(dset_64, shape, order='C')
except:
raise
# in-place reshaping did not work so I have to make a copy
if isConverted:
dset_reshaped = np.reshape(dset_converted, shape, order='C')
else:
dset_reshaped = np.reshape(dset_64, shape, order='C')
if isConverted:
return dset_converted
@ -2614,17 +2680,11 @@ def has_$group_dset$(trexio_file) -> bool:
- Exception from some other error (e.g. RuntimeError).
"""
try:
rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s)
if rc == TREXIO_FAILURE:
raise Error(rc)
except:
raise
rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s)
if rc == TREXIO_FAILURE:
raise Error(rc)
if rc == TREXIO_SUCCESS:
return True
else:
return False
return rc == TREXIO_SUCCESS
#+end_src
** 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.
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).
"""
@ -3245,12 +3305,9 @@ def read_$group_dset$_size(trexio_file) -> int:
- Exception from some other error (e.g. RuntimeError).
"""
try:
rc, num_integral = pytr.trexio_read_$group_dset$_size(trexio_file.pytrexio_s)
if rc != TREXIO_SUCCESS:
raise Error(rc)
except:
raise
rc, num_integral = pytr.trexio_read_$group_dset$_size(trexio_file.pytrexio_s)
if rc != TREXIO_SUCCESS:
raise Error(rc)
return num_integral
#+end_src
@ -3269,17 +3326,11 @@ def has_$group_dset$(trexio_file) -> bool:
- Exception from some other error (e.g. RuntimeError).
"""
try:
rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s)
if rc == TREXIO_FAILURE:
raise Error(rc)
except:
raise
rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s)
if rc == TREXIO_FAILURE:
raise Error(rc)
if rc == TREXIO_SUCCESS:
return True
else:
return False
return rc == TREXIO_SUCCESS
#+end_src
** 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
try:
rc = pytr.trexio_write_$group_dset$(trexio_file.pytrexio_s, dset_w, max_str_length)
if rc != TREXIO_SUCCESS:
raise Error(rc)
except:
raise
rc = pytr.trexio_write_$group_dset$(trexio_file.pytrexio_s, dset_w, max_str_length)
if rc != TREXIO_SUCCESS:
raise Error(rc)
#+end_src
#+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]
try:
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)
except:
raise
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)
try:
dset_full = dset_1d_r.split(pytr.TREXIO_DELIM)
dset_2d_r = [dset_full[i] for i in range(dim) if dset_full[i]]
if not dset_2d_r:
raise ValueError(f"Output of {read_$group_dset$.__name__} function cannot be an empty list.")
except:
raise
dset_full = dset_1d_r.split(pytr.TREXIO_DELIM)
dset_2d_r = [dset_full[i] for i in range(dim) if dset_full[i]]
if not dset_2d_r:
raise ValueError(f"Output of {read_$group_dset$.__name__} function cannot be an empty list.")
return dset_2d_r
#+end_src
@ -3738,17 +3777,11 @@ def has_$group_dset$(trexio_file) -> bool:
- Exception from some other error (e.g. RuntimeError).
"""
try:
rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s)
if rc == TREXIO_FAILURE:
raise Error(rc)
except:
raise
rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s)
if rc == TREXIO_FAILURE:
raise Error(rc)
if rc == TREXIO_SUCCESS:
return True
else:
return False
return rc == TREXIO_SUCCESS
#+end_src
** 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
try:
rc = pytr.trexio_write_$group_str$(trexio_file.pytrexio_s, str_w, max_str_length)
if rc != TREXIO_SUCCESS:
raise Error(rc)
except:
raise
rc = pytr.trexio_write_$group_str$(trexio_file.pytrexio_s, str_w, max_str_length)
if rc != TREXIO_SUCCESS:
raise Error(rc)
#+end_src
#+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).
"""
try:
rc, str_r = pytr.trexio_read_$group_str$(trexio_file.pytrexio_s, PYTREXIO_MAX_STR_LENGTH)
if rc != TREXIO_SUCCESS:
raise Error(rc)
except:
raise
rc, str_r = pytr.trexio_read_$group_str$(trexio_file.pytrexio_s, PYTREXIO_MAX_STR_LENGTH)
if rc != TREXIO_SUCCESS:
raise Error(rc)
return str_r
#+end_src
@ -4010,17 +4035,11 @@ def has_$group_str$(trexio_file) -> bool:
- Exception from some other error (e.g. RuntimeError).
"""
try:
rc = pytr.trexio_has_$group_str$(trexio_file.pytrexio_s)
if rc == TREXIO_FAILURE:
raise Error(rc)
except:
raise
rc = pytr.trexio_has_$group_str$(trexio_file.pytrexio_s)
if rc == TREXIO_FAILURE:
raise Error(rc)
if rc == TREXIO_SUCCESS:
return True
else:
return False
return rc == TREXIO_SUCCESS
#+end_src
** 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_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
@ -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);
file->mode = mode_tmp;
if (rc != TREXIO_SUCCESS) return rc;
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)
{
return trexio_write_determinant_list(file, offset_file, buffer_size, dset_in);
}
}
#+end_src
#+begin_src c :tangle has_determinant_front.c
@ -4339,7 +4358,7 @@ trexio_has_determinant_coefficient (trexio_t* const file)
}
#+end_src
*** Fortran interface
*** Fortran interface
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.
@ -4366,7 +4385,7 @@ interface
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 :: 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
end function trexio_write_safe_determinant_list
end interface
@ -4381,7 +4400,7 @@ interface
integer(c_int64_t), intent(in), value :: trex_file
integer(c_int64_t), intent(in), value :: offset_file
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 interface
@ -4410,7 +4429,7 @@ interface
end interface
#+end_src
*** Python interface
*** Python interface
#+begin_src python :tangle write_determinant_front.py
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.
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
Array of determinant_list to be written. If array data type does not correspond to int64, the conversion is performed.
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).
"""
@ -4474,9 +4493,9 @@ def write_determinant_list(trexio_file: File, offset_file: int, buffer_size: int
pass
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:
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:
raise Error(rc)
@ -4506,7 +4525,7 @@ def read_determinant_list(trexio_file: File, offset_file: int, buffer_size: int)
False otherwise.
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).
"""
@ -4546,7 +4565,7 @@ def read_determinant_list(trexio_file: File, offset_file: int, buffer_size: int)
raise Error(rc)
if n_int_read == 0:
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.")
# conversion to custom types can be performed on the user side, here we only reshape the returned flat array according to int_num