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https://github.com/TREX-CoE/qmckl.git
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First commit
This commit is contained in:
parent
5b6f530255
commit
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182
process.py
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182
process.py
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import os
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collect = False
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process = False
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get_name = False
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block = []
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res_str = ''
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func_name = ''
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arrays = {}
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numbers = {}
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qmckl_public_api = []
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with open("include/qmckl.h", 'r') as f_in:
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for line in f_in:
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if get_name:
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words = line.strip().split()
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if '(' in words[0]:
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func_name = words[0].split('(')[0]
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else:
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func_name = words[0]
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if 'get' in func_name or 'set' in func_name:
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qmckl_public_api.append(func_name)
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get_name = False
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if 'qmckl_exit_code' in line:
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words = line.strip().split()
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if len(words) > 1 and 'qmckl_exit_code' in words[0]:
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# this means that the function name is on the same line as `qmckl_exit_code`
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func_name = words[1].split('(')[0]
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if 'get' in func_name or 'set' in func_name:
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qmckl_public_api.append(func_name)
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elif len(words) == 1:
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# this means that the function name is the first element on the next line
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get_name = True
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#continue # do not `continue` here otherwise collect is not True for some functions
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# process functions - oneliners (for arrays)
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if 'size_max' in line and ';' in line:
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tmp_list = line.split(',')
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for i,s in enumerate(tmp_list):
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if 'size_max' in s:
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end_str = tmp_list[i].replace(';','').replace('\n','')
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pattern = f"({tmp_list[i-1]} ,{end_str}"
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datatype = tmp_list[i-1].replace('const','').replace('*','').split()[0]
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arrays[func_name] = {
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'datatype' : datatype,
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'pattern' : pattern
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}
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#if 'qmckl_get_jastrow_type_nucl_vector' in func_name:
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# print(line)
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# print(pattern)
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continue
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# if size_max is not provided then the function should deal with numbers or string
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#elif 'num' in line and 'get' in func_name:
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elif ';' in line and 'get' in func_name:
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# special case
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if 'size_max' in line:
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continue
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#print(line)
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tmp_str = line.split(',')[-1].strip()
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pattern = tmp_str.replace(')','').replace(';','')
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datatype = pattern.replace('const','').replace('*','').split()[0]
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numbers[func_name] = {
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'datatype' : datatype,
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'pattern' : pattern
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}
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continue
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# for multilne functions - append line by line to the list
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else:
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block.append(line)
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collect = True
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continue
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# if size_max is encountered within the multiline function
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if 'size_max' in line and collect:
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#if 'qmckl_get_electron_rescale_factor_en' in func_name:
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# print("LOL")
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# this will not work for 2-line functions where array argument is on the same line as
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# func name and size_max argument is on the next line
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if not 'qmckl_exit_code' in block[-1] and not '*/' in line:
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pattern = '(' + block[-1].strip() + line.strip().replace(';','')
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datatype = pattern.replace('const','').replace('*','').replace('(','').split()[0]
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collect = False
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block = []
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arrays[func_name] = {
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'datatype' : datatype,
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'pattern' : pattern
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}
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continue
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#if 'num' in line and 'get' in func_name and not 'qmckl_get' in line and collect:
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if 'get' in func_name and not 'qmckl_get' in line and collect and ';' in line:
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print(func_name)
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print(line)
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pattern = line.replace(';','').replace(')','').strip()
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datatype = pattern.replace('const','').replace('*','').split()[0]
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collect = False
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block = []
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numbers[func_name] = {
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'datatype' : datatype,
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'pattern' : pattern
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}
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continue
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# stop/continue multiline function analyzer
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if collect and ')' in line:
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collect = False
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block = []
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continue
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else:
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block.append(line)
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continue
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# remove buggy qmckl_get_electron_rescale_factor_en key
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#arrays.pop('qmckl_get_electron_rescale_factor_en')
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processed = list(arrays.keys()) + list(numbers.keys())
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for pub_func in qmckl_public_api:
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if pub_func not in processed and 'set' not in pub_func:
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print("TODO", pub_func)
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#print(v['datatype'])
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for k,v in numbers.items():
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print(v)
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with open("python/pyqmckl_include.i", 'w') as f_out:
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swig_type = ''
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for v in numbers.values():
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if 'int' in v['datatype']:
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swig_type = 'int'
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elif 'float' in v['datatype'] or 'double' in v['datatype']:
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swig_type = 'float'
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elif 'char' in v['datatype'] or 'bool' in v['datatype']:
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print('SWIG, skipping')
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continue
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else:
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raise TypeError(f"Unknown datatype for swig conversion: {v['datatype']}")
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f_out.write(f"%apply {swig_type} *OUTPUT {{ {v['pattern']} }};\n")
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for k,v in arrays.items():
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if 'char' in v['datatype']:
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print("String type")
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pass
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if len(v['pattern'].split(',')) != 2:
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print('Problemo', k, v)
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continue
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if 'get' in k:
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f_out.write(f"%apply ( {v['datatype']}* ARGOUT_ARRAY1 , int64_t DIM1 ) {{ {v['pattern']} }};\n")
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elif 'set' in k:
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f_out.write(f"%apply ( {v['datatype']}* IN_ARRAY1 , int64_t DIM1 ) {{ {v['pattern']} }};\n")
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else:
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print("HOW-TO ?", k)
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18
python/build_pyqmckl.sh
Executable file
18
python/build_pyqmckl.sh
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set -e
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set -x
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source export_files.sh
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cp qmckl.h pyqmckl.i numpy.i src/
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cd src/
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swig -python -py3 -o pyqmckl_wrap.c pyqmckl.i
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gcc -c -fPIC -I/usr/include/python3.8 ${C_FILES} pyqmckl_wrap.c -ltrexio
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gfortran -c -fPIC -I/usr/include/python3.8 ${F_FILES}
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gcc -shared ${C_O_FILES} pyqmckl_wrap.o -o _pyqmckl.so
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11
python/export_files.sh
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11
python/export_files.sh
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export C_FILES="qmckl_electron.c qmckl_nucleus.c qmckl_determinant.c qmckl_error.c qmckl_verificarlo.c qmckl_jastrow.c qmckl_sherman_morrison_woodbury.c qmckl_trexio.c qmckl_numprec.c qmckl_context.c qmckl_mo.c qmckl_blas.c qmckl_memory.c qmckl_local_energy.c qmckl_point.c qmckl_ao.c"
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export F_FILES="qmckl_electron_f.F90 qmckl_distance_f.F90 qmckl_nucleus_f.F90 qmckl_determinant_f.F90 qmckl_verificarlo_f.F90 qmckl_jastrow_f.F90 qmckl_mo_f.F90 qmckl_blas_f.F90 qmckl_local_energy_f.F90 qmckl_ao_f.F90"
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export C_O_FILES="qmckl_electron.o qmckl_nucleus.o qmckl_determinant.o qmckl_error.o qmckl_verificarlo.o qmckl_jastrow.o qmckl_sherman_morrison_woodbury.o qmckl_trexio.o qmckl_numprec.o qmckl_context.o qmckl_mo.o qmckl_blas.o qmckl_memory.o qmckl_local_energy.o qmckl_point.o qmckl_ao.o"
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export FH_FUNC_FILES="qmckl_electron_fh_func.F90 qmckl_distance_fh_func.F90 qmckl_nucleus_fh_func.F90 qmckl_error_fh_func.F90 qmckl_sherman_morrison_woodbury_fh_func.F90 qmckl_trexio_fh_func.F90 qmckl_numprec_fh_func.F90 qmckl_context_fh_func.F90 qmckl_mo_fh_func.F90 qmckl_blas_fh_func.F90 qmckl_point_fh_func.F90 qmckl_ao_fh_func.F90"
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export FH_TYPE_FILES="qmckl_error_fh_type.F90 qmckl_context_fh_type.F90"
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export H_FUNC_FILES="qmckl_electron_func.h qmckl_distance_func.h qmckl_nucleus_func.h qmckl_determinant_func.h qmckl_error_func.h qmckl_jastrow_func.h qmckl_sherman_morrison_woodbury_func.h qmckl_trexio_func.h qmckl_numprec_func.h qmckl_context_func.h qmckl_mo_func.h qmckl_blas_func.h qmckl_local_energy_func.h qmckl_point_func.h qmckl_ao_func.h"
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export H_TYPE_FILES="qmckl_error_type.h qmckl_numprec_type.h qmckl_context_type.h"
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export H_PRIVATE_FUNC_FILES="qmckl_electron_private_func.h qmckl_nucleus_private_func.h qmckl_determinant_private_func.h qmckl_error_private_func.h qmckl_verificarlo_private_func.h qmckl_jastrow_private_func.h qmckl_mo_private_func.h qmckl_blas_private_func.h qmckl_memory_private_func.h qmckl_local_energy_private_func.h qmckl_point_private_func.h qmckl_ao_private_func.h"
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export H_PRIVATE_TYPE_FILES="qmckl_electron_private_type.h qmckl_nucleus_private_type.h qmckl_determinant_private_type.h qmckl_error_private_type.h qmckl_jastrow_private_type.h qmckl_numprec_private_type.h qmckl_context_private_type.h qmckl_mo_private_type.h qmckl_blas_private_type.h qmckl_memory_private_type.h qmckl_local_energy_private_type.h qmckl_point_private_type.h qmckl_ao_private_type.h"
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11
python/export_files_with_src_prefix.sh
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11
python/export_files_with_src_prefix.sh
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export C_FILES="src/qmckl_electron.c src/qmckl_nucleus.c src/qmckl_determinant.c src/qmckl_error.c src/qmckl_verificarlo.c src/qmckl_jastrow.c src/qmckl_sherman_morrison_woodbury.c src/qmckl_trexio.c src/qmckl_numprec.c src/qmckl_context.c src/qmckl_mo.c src/qmckl_blas.c src/qmckl_memory.c src/qmckl_local_energy.c src/qmckl_point.c src/qmckl_ao.c"
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export F_FILES="src/qmckl_electron_f.F90 src/qmckl_distance_f.F90 src/qmckl_nucleus_f.F90 src/qmckl_determinant_f.F90 src/qmckl_verificarlo_f.F90 src/qmckl_jastrow_f.F90 src/qmckl_mo_f.F90 src/qmckl_blas_f.F90 src/qmckl_local_energy_f.F90 src/qmckl_ao_f.F90"
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export C_O_FILES="src/qmckl_electron.o src/qmckl_nucleus.o src/qmckl_determinant.o src/qmckl_error.o src/qmckl_verificarlo.o src/qmckl_jastrow.o src/qmckl_sherman_morrison_woodbury.o src/qmckl_trexio.o src/qmckl_numprec.o src/qmckl_context.o src/qmckl_mo.o src/qmckl_blas.o src/qmckl_memory.o src/qmckl_local_energy.o src/qmckl_point.o src/qmckl_ao.o"
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export FH_FUNC_FILES="src/qmckl_electron_fh_func.F90 src/qmckl_distance_fh_func.F90 src/qmckl_nucleus_fh_func.F90 src/qmckl_error_fh_func.F90 src/qmckl_sherman_morrison_woodbury_fh_func.F90 src/qmckl_trexio_fh_func.F90 src/qmckl_numprec_fh_func.F90 src/qmckl_context_fh_func.F90 src/qmckl_mo_fh_func.F90 src/qmckl_blas_fh_func.F90 src/qmckl_point_fh_func.F90 src/qmckl_ao_fh_func.F90"
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export FH_TYPE_FILES="src/qmckl_error_fh_type.F90 src/qmckl_context_fh_type.F90"
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export H_FUNC_FILES="src/qmckl_electron_func.h src/qmckl_distance_func.h src/qmckl_nucleus_func.h src/qmckl_determinant_func.h src/qmckl_error_func.h src/qmckl_jastrow_func.h src/qmckl_sherman_morrison_woodbury_func.h src/qmckl_trexio_func.h src/qmckl_numprec_func.h src/qmckl_context_func.h src/qmckl_mo_func.h src/qmckl_blas_func.h src/qmckl_local_energy_func.h src/qmckl_point_func.h src/qmckl_ao_func.h"
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export H_TYPE_FILES="src/qmckl_error_type.h src/qmckl_numprec_type.h src/qmckl_context_type.h"
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export H_PRIVATE_FUNC_FILES="src/qmckl_electron_private_func.h src/qmckl_nucleus_private_func.h src/qmckl_determinant_private_func.h src/qmckl_error_private_func.h src/qmckl_verificarlo_private_func.h src/qmckl_jastrow_private_func.h src/qmckl_mo_private_func.h src/qmckl_blas_private_func.h src/qmckl_memory_private_func.h src/qmckl_local_energy_private_func.h src/qmckl_point_private_func.h src/qmckl_ao_private_func.h"
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export H_PRIVATE_TYPE_FILES="src/qmckl_electron_private_type.h src/qmckl_nucleus_private_type.h src/qmckl_determinant_private_type.h src/qmckl_error_private_type.h src/qmckl_jastrow_private_type.h src/qmckl_numprec_private_type.h src/qmckl_context_private_type.h src/qmckl_mo_private_type.h src/qmckl_blas_private_type.h src/qmckl_memory_private_type.h src/qmckl_local_energy_private_type.h src/qmckl_point_private_type.h src/qmckl_ao_private_type.h"
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3183
python/numpy.i
Normal file
3183
python/numpy.i
Normal file
File diff suppressed because it is too large
Load Diff
52
python/pyqmckl.i
Normal file
52
python/pyqmckl.i
Normal file
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%module pyqmckl
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/* Define SWIGWORDSIZE in order to properly align long integers on 64-bit system */
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#define SWIGWORDSIZE64
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%{
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#define SWIG_FILE_WITH_INIT
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/* Include the headers in the wrapper code */
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#include "qmckl.h"
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%}
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/* Include stdint to recognize types from stdint.h */
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%include <stdint.i>
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/* Include typemaps to play with input/output re-casting
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Useful when working with C pointers
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*/
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%include typemaps.i
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/* Return TREXIO exit code from trexio_open as part of the output tuple */
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%apply int *OUTPUT { qmckl_exit_code *exit_code};
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/* This enables access to trexio_[...]_read_dset_str_low set of functions
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in order to return one long string with TREXIO_DELIM delimeter as 2-nd argument of output tuple
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*/
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%include <cstring.i>
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/* This block is needed make SWIG treat (double * dset_out|_in, int64_t dim_out|_in) pattern
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as a special case in order to return the NumPy array to Python from C pointer to array
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provided by trexio_read_safe_[dset_num] function.
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NOTE: numpy.i is currently not part of SWIG but included in the numpy distribution (under numpy/tools/swig/numpy.i)
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*/
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%include "numpy.i"
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%init %{
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import_array();
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%}
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/* Typemaps below change the type of numpy array dimensions from int to int64_t */
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%numpy_typemaps(double, NPY_DOUBLE, int64_t)
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%numpy_typemaps(float, NPY_FLOAT, int64_t)
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%numpy_typemaps(int32_t, NPY_INT32, int64_t)
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%numpy_typemaps(int64_t, NPY_INT64, int64_t)
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/* Include typemaps generated by the process.py */
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%include pyqmckl_include.i
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/* Parse the header files to generate wrappers */
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%include "qmckl.h"
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96
python/pyqmckl_include.i
Normal file
96
python/pyqmckl_include.i
Normal file
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%apply int *OUTPUT { int64_t* const num };
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%apply int *OUTPUT { int64_t* const num };
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%apply float *OUTPUT { double* const rescale_factor_kappa };
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%apply float *OUTPUT { double* const energy };
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%apply int *OUTPUT { int64_t* const num };
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%apply int *OUTPUT { int64_t* const up_num };
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%apply int *OUTPUT { int64_t* const down_num };
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%apply int *OUTPUT { int64_t* const walk_num };
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%apply float *OUTPUT { double* const rescale_factor_kappa_ee };
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%apply float *OUTPUT { double* const rescale_factor_kappa_en };
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%apply float *OUTPUT { double* const distance };
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%apply float *OUTPUT { double* const distance_rescaled };
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%apply float *OUTPUT { double* const distance_rescaled_deriv_e };
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%apply float *OUTPUT { double* const ee_pot };
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%apply float *OUTPUT { double* distance };
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%apply float *OUTPUT { double* distance_rescaled };
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%apply float *OUTPUT { double* distance_rescaled_deriv_e };
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%apply float *OUTPUT { double* const en_pot };
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%apply int *OUTPUT { int64_t* const shell_num };
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%apply int *OUTPUT { int64_t* const prim_num };
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%apply int *OUTPUT { int64_t* const ao_num };
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%apply int *OUTPUT { int64_t* mo_num };
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%apply float *OUTPUT { double* const mo_vgl };
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%apply float *OUTPUT { double* const det_vgl_alpha };
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%apply float *OUTPUT { double* const det_vgl_beta };
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%apply float *OUTPUT { double* const det_inv_matrix_alpha };
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%apply float *OUTPUT { double* const det_inv_matrix_beta };
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%apply float *OUTPUT { double* const det_adj_matrix_alpha };
|
||||
%apply float *OUTPUT { double* const det_adj_matrix_beta };
|
||||
%apply float *OUTPUT { double* const det_adj_matrix_alpha };
|
||||
%apply float *OUTPUT { double* const det_adj_matrix_beta };
|
||||
%apply int *OUTPUT { int64_t* const aord_num };
|
||||
%apply int *OUTPUT { int64_t* const bord_num };
|
||||
%apply int *OUTPUT { int64_t* const bord_num };
|
||||
%apply int *OUTPUT { int64_t* const type_nucl_num };
|
||||
%apply int *OUTPUT { int64_t* const dim_cord_vect };
|
||||
%apply float *OUTPUT { double* const cord_vect_full };
|
||||
%apply int *OUTPUT { int64_t* const lkpm_combined_index };
|
||||
%apply float *OUTPUT { double* const tmp_c };
|
||||
%apply float *OUTPUT { double* const dtmp_c };
|
||||
%apply float *OUTPUT { double* const kinetic_energy };
|
||||
%apply float *OUTPUT { double* const potential_energy };
|
||||
%apply float *OUTPUT { double* const local_energy };
|
||||
%apply float *OUTPUT { double* const drift_vector };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coord,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const charge,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coord,const int64_t size_max) };
|
||||
%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* charge,const int64_t size_max) };
|
||||
%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* coord,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* distance,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* distance_rescaled,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coord,const int64_t size_max) };
|
||||
%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { ( const double* coord , const int64_t size_max) };
|
||||
%apply ( int64_t* IN_ARRAY1 , int64_t DIM1 ) { (const int64_t* nucleus_index,const int64_t size_max) };
|
||||
%apply ( int64_t* IN_ARRAY1 , int64_t DIM1 ) { (const int64_t* nucleus_shell_num,const int64_t size_max) };
|
||||
%apply ( int32_t* IN_ARRAY1 , int64_t DIM1 ) { (const int32_t* shell_ang_mom,const int64_t size_max) };
|
||||
%apply ( int64_t* IN_ARRAY1 , int64_t DIM1 ) { (const int64_t* shell_prim_num,const int64_t size_max) };
|
||||
%apply ( int64_t* IN_ARRAY1 , int64_t DIM1 ) { (const int64_t* shell_prim_index,const int64_t size_max) };
|
||||
%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* shell_factor,const int64_t size_max) };
|
||||
%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* exponent,const int64_t size_max) };
|
||||
%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* coefficient,const int64_t size_max) };
|
||||
%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* prim_factor,const int64_t size_max) };
|
||||
%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { (const double* ao_factor,const int64_t size_max) };
|
||||
%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int64_t* const nucleus_shell_num,const int64_t size_max) };
|
||||
%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int64_t* const nucleus_index,const int64_t size_max) };
|
||||
%apply ( int32_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int32_t* const shell_ang_mom,const int64_t size_max) };
|
||||
%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int64_t* const shell_prim_num,const int64_t size_max) };
|
||||
%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { (int64_t* const shell_prim_index,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const shell_factor,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const exponent,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coefficient,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const prim_factor,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const ao_factor,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const primitive_vgl,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const shell_vgl,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const ao_vgl,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const ao_vgl,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const coefficient,const int64_t size_max) };
|
||||
%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( int64_t* const type_nucl_num , const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( double * const aord_vector , const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( double * const bord_vector , const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( double * const cord_vector , const int64_t size_max) };
|
||||
%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { ( const double * aord_vector , const int64_t size_max) };
|
||||
%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { ( const double * bord_vector , const int64_t size_max) };
|
||||
%apply ( double* IN_ARRAY1 , int64_t DIM1 ) { ( const double * cord_vector , const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const asymp_jasb,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_ee,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_ee_deriv_e,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_en,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_en_deriv_e,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const distance_rescaled,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const distance_rescaled,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const distance_rescaled,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const distance_rescaled,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_een,const int64_t size_max) };
|
||||
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { (double* const factor_een_deriv_e,const int64_t size_max) };
|
||||
141
python/pytrexio.i
Normal file
141
python/pytrexio.i
Normal file
@ -0,0 +1,141 @@
|
||||
%module pytrexio
|
||||
/* Define SWIGWORDSIZE in order to properly align long integers on 64-bit system */
|
||||
#define SWIGWORDSIZE64
|
||||
%{
|
||||
#define SWIG_FILE_WITH_INIT
|
||||
/* Include the headers in the wrapper code */
|
||||
#include "trexio_s.h"
|
||||
#include "trexio.h"
|
||||
%}
|
||||
|
||||
/* Include stdint to recognize types from stdint.h */
|
||||
%include <stdint.i>
|
||||
|
||||
/* NOTE:
|
||||
carrays was useful before numpy.i was introduced.
|
||||
For Python interface it's better to use numpy arrays instead of carrays, because the latter are less python-ic.
|
||||
On the other hand, carrays might be more portable to other target languages.
|
||||
// Include carrays to work with C pointers to arrays
|
||||
%include "carrays.i"
|
||||
// Include classes that correspond to integer and float arrays
|
||||
%array_class(double, doubleArray);
|
||||
%array_class(float, floatArray);
|
||||
%array_class(int32_t, int32Array);
|
||||
%array_class(int64_t, int64Array);
|
||||
*/
|
||||
|
||||
/* Include typemaps to play with input/output re-casting
|
||||
Useful when working with C pointers
|
||||
*/
|
||||
%include typemaps.i
|
||||
/* Redefine the [int32_t*, int64_t*, float*, double*] num
|
||||
pattern to be appended to the output tuple.
|
||||
Useful for TREXIO read_num functions where the
|
||||
num variable is modified by address
|
||||
*/
|
||||
/* Return num variables as part of the output tuple */
|
||||
%apply int *OUTPUT { int32_t* const num};
|
||||
%apply int *OUTPUT { int64_t* const num};
|
||||
%apply int *OUTPUT { int32_t* const num_up};
|
||||
%apply int *OUTPUT { int32_t* const num_dn};
|
||||
%apply int *OUTPUT { int64_t* const num_up};
|
||||
%apply int *OUTPUT { int64_t* const num_dn};
|
||||
%apply float *OUTPUT { float* const num};
|
||||
%apply float *OUTPUT { double* const num};
|
||||
/* Return TREXIO exit code from trexio_open as part of the output tuple */
|
||||
%apply int *OUTPUT { trexio_exit_code* const rc_open};
|
||||
/* Return number of sparse data points stored in the file as part of the output tuple */
|
||||
%apply int *OUTPUT { int64_t* const size_max};
|
||||
/* Return number of sparse data points read from the file as part of the output tuple */
|
||||
%apply int *INOUT { int64_t* const buffer_size_read};
|
||||
|
||||
/* Does not work for arrays (SIGSEGV) */
|
||||
|
||||
/* This enables access to trexio_[...]_read_dset_str_low set of functions
|
||||
in order to return one long string with TREXIO_DELIM delimeter as 2-nd argument of output tuple
|
||||
*/
|
||||
%include <cstring.i>
|
||||
/* This enables read of long strings with TREXIO_DELIM delimeters that can be further converted into an array of string */
|
||||
%cstring_bounded_output(char* dset_out, 4096);
|
||||
/* This enables read of single string attributes with pre-defined max_str_len
|
||||
for Python we pre-define max_str_len = PYTREXIO_MAX_STR_LENGTH everywhere for simplicity
|
||||
*/
|
||||
%cstring_output_maxsize(char* const str_out, const int32_t max_str_len);
|
||||
|
||||
|
||||
/* This block is needed make SWIG treat (double * dset_out|_in, int64_t dim_out|_in) pattern
|
||||
as a special case in order to return the NumPy array to Python from C pointer to array
|
||||
provided by trexio_read_safe_[dset_num] function.
|
||||
NOTE: numpy.i is currently not part of SWIG but included in the numpy distribution (under numpy/tools/swig/numpy.i)
|
||||
*/
|
||||
%include "numpy.i"
|
||||
|
||||
%init %{
|
||||
import_array();
|
||||
%}
|
||||
|
||||
/* Typemaps below change the type of numpy array dimensions from int to int64_t */
|
||||
%numpy_typemaps(double, NPY_DOUBLE, int64_t)
|
||||
%numpy_typemaps(float, NPY_FLOAT, int64_t)
|
||||
%numpy_typemaps(int32_t, NPY_INT32, int64_t)
|
||||
%numpy_typemaps(int64_t, NPY_INT64, int64_t)
|
||||
%numpy_typemaps(bitfield_t, NPY_INT64, int64_t)
|
||||
/* Enable write|read_safe functions to convert numpy arrays from/to double arrays */
|
||||
%apply (double* ARGOUT_ARRAY1, int64_t DIM1) {(double* const dset_out, const int64_t dim_out)};
|
||||
%apply (double* IN_ARRAY1, int64_t DIM1) {(const double* dset_in, const int64_t dim_in)};
|
||||
/* Enable write|read_safe functions to convert numpy arrays from/to float arrays */
|
||||
%apply (float* ARGOUT_ARRAY1, int64_t DIM1) {(float* const dset_out, const int64_t dim_out)};
|
||||
%apply (float* IN_ARRAY1, int64_t DIM1) {(const float* dset_in, const int64_t dim_in)};
|
||||
/* Enable write|read_safe functions to convert numpy arrays from/to int32 arrays */
|
||||
%apply (int32_t* ARGOUT_ARRAY1, int64_t DIM1) {(int32_t* const dset_out, const int64_t dim_out)};
|
||||
%apply (int32_t* IN_ARRAY1, int64_t DIM1) {(const int32_t* dset_in, const int64_t dim_in)};
|
||||
/* Enable write|read_safe functions to convert numpy arrays from/to int64 arrays */
|
||||
%apply (int64_t* ARGOUT_ARRAY1, int64_t DIM1) {(int64_t* const dset_out, const int64_t dim_out)};
|
||||
%apply (int64_t* IN_ARRAY1, int64_t DIM1) {(const int64_t* dset_in, const int64_t dim_in)};
|
||||
/* Enable write|read_safe functions to convert numpy arrays from/to sparse arrays */
|
||||
%apply (double* IN_ARRAY1, int64_t DIM1) {(const double* value_sparse_write, const int64_t size_value_write)};
|
||||
%apply (int32_t* IN_ARRAY1, int64_t DIM1) {(const int32_t* index_sparse_write, const int64_t size_index_write)};
|
||||
|
||||
%apply (double* ARGOUT_ARRAY1, int64_t DIM1) {(double* const value_sparse_read, const int64_t size_value_read)};
|
||||
%apply (int32_t* ARGOUT_ARRAY1, int64_t DIM1) {(int32_t* const index_sparse_read, const int64_t size_index_read)};
|
||||
/* Enable write|read_safe functions to convert numpy arrays from orbital list arrays */
|
||||
%apply (int32_t* ARGOUT_ARRAY1, int64_t DIM1) {(int32_t* const dset_up_out, const int64_t dim_up_out)};
|
||||
%apply (int32_t* ARGOUT_ARRAY1, int64_t DIM1) {(int32_t* const dset_dn_out, const int64_t dim_dn_out)};
|
||||
%apply (int64_t* ARGOUT_ARRAY1, int64_t DIM1) {(int64_t* const dset_up_out, const int64_t dim_up_out)};
|
||||
%apply (int64_t* ARGOUT_ARRAY1, int64_t DIM1) {(int64_t* const dset_dn_out, const int64_t dim_dn_out)};
|
||||
%apply (bitfield_t* IN_ARRAY1, int64_t DIM1) {(const bitfield_t* dset_in, const int64_t dim_in)};
|
||||
|
||||
/* This tells SWIG to treat char ** dset_in pattern as a special case
|
||||
Enables access to trexio_[...]_write_dset_str set of functions directly, i.e.
|
||||
by converting input list of strings from Python into char ** of C
|
||||
*/
|
||||
%typemap(in) char** dset_in {
|
||||
/* Check if is a list */
|
||||
if (PyList_Check($input)) {
|
||||
int size = PyList_Size($input);
|
||||
Py_ssize_t i = 0;
|
||||
$1 = (char **) malloc((size+1)*sizeof(char *));
|
||||
for (i = 0; i < size; i++) {
|
||||
PyObject *o = PyList_GetItem($input, i);
|
||||
if (PyUnicode_Check(o)) {
|
||||
$1[i] = PyUnicode_AsUTF8(PyList_GetItem($input,i));
|
||||
} else {
|
||||
PyErr_Format(PyExc_TypeError, "list must contain strings. %d/%d element was not string.", i, size);
|
||||
free($1);
|
||||
return NULL;
|
||||
}
|
||||
}
|
||||
$1[i] = 0;
|
||||
} else {
|
||||
PyErr_SetString(PyExc_TypeError, "not a list");
|
||||
return NULL;
|
||||
}
|
||||
}
|
||||
/* This cleans up the char ** array we malloc-ed before */
|
||||
%typemap(freearg) char** dset_in {
|
||||
free((char *) $1);
|
||||
}
|
||||
|
||||
/* Parse the header files to generate wrappers */
|
||||
%include "trexio_s.h"
|
||||
%include "trexio.h"
|
||||
2093
python/qmckl.h
Normal file
2093
python/qmckl.h
Normal file
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user