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Commit 387f1981 authored by Thomas Purcell's avatar Thomas Purcell
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rename pybinding module to cpp_sisso 

Remove conflict with pySISSO
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examples/python_interface_example.ipynb
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%% Cell type:code id: tags: %% Cell type:code id: tags:
``` python ``` python
from sisso import generate_fs_sr_from_csv, Model from cpp_sisso import generate_fs_sr_from_csv, Model
feat_sapce, sisso = generate_fs_sr_from_csv( feat_sapce, sisso = generate_fs_sr_from_csv(
df_csv="data.csv", df_csv="data.csv",
prop_key="energy_diff", prop_key="energy_diff",
allowed_ops="all", allowed_ops="all",
cols="all", cols="all",
max_phi=2, max_phi=2,
n_sis_select=20, n_sis_select=20,
max_dim=4, max_dim=4,
n_residuals=1, n_residuals=1,
task_key=None, task_key=None,
leave_out_frac=0.10, leave_out_frac=0.10,
) )
``` ```
%% Cell type:code id: tags: %% Cell type:code id: tags:
``` python ``` python
sisso.fit() sisso.fit()
``` ```
%% Cell type:code id: tags: %% Cell type:code id: tags:
``` python ``` python
import matplotlib.pyplot as plt import matplotlib.pyplot as plt
print([models[0].test_rmse for models in sisso.models]) print([models[0].test_rmse for models in sisso.models])
plt.plot([1, 2, 3, 4], [models[0].test_rmse for models in sisso.models]) plt.plot([1, 2, 3, 4], [models[0].test_rmse for models in sisso.models])
``` ```
%% Output %% Output
[0.11627796110162385, 0.05283163886632445, 0.04425093435527103, 0.04080410461333008] [0.11627796110162385, 0.05283163886632445, 0.04425093435527103, 0.04080410461333008]
[<matplotlib.lines.Line2D at 0x146a437602e8>] [<matplotlib.lines.Line2D at 0x146a437602e8>]
%% Cell type:code id: tags: %% Cell type:code id: tags:
``` python ``` python
``` ```
......
src/CMakeLists.txt
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...@@ -62,8 +62,8 @@ if(USE_PYTHON) ...@@ -62,8 +62,8 @@ if(USE_PYTHON)
) )
# target_link_libraries(_sisso ${MPI_LIBRARIES} -Wl,--rpath=${PYTHON_PREFIX}/lib/ ${PYTHON_LAPACK_LIBRARIES} ${PYTHON_LIBRARIES} -Wl,--rpath=${Boost_LIB_DIR} ${Boost_LIBS}) # target_link_libraries(_sisso ${MPI_LIBRARIES} -Wl,--rpath=${PYTHON_PREFIX}/lib/ ${PYTHON_LAPACK_LIBRARIES} ${PYTHON_LIBRARIES} -Wl,--rpath=${Boost_LIB_DIR} ${Boost_LIBS})
target_link_libraries(_sisso ${MPI_LIBRARIES} -Wl,--rpath=${PYTHON_PREFIX}/lib/ ${LAPACK_LIBRARIES} ${PYTHON_LIBRARIES} -Wl,--rpath=${Boost_LIB_DIR} ${Boost_LIBRARIES} ${Boost_PYTHON_LIBRARIES}) target_link_libraries(_sisso ${MPI_LIBRARIES} -Wl,--rpath=${PYTHON_PREFIX}/lib/ ${LAPACK_LIBRARIES} ${PYTHON_LIBRARIES} -Wl,--rpath=${Boost_LIB_DIR} ${Boost_LIBRARIES} ${Boost_PYTHON_LIBRARIES})
install(TARGETS _sisso DESTINATION "${PYTHON_INSTDIR}/sisso") install(TARGETS _sisso DESTINATION "${PYTHON_INSTDIR}/cpp_sisso")
install(DIRECTORY ${CMAKE_CURRENT_LIST_DIR}/python/ DESTINATION ${PYTHON_INSTDIR}/sisso install(DIRECTORY ${CMAKE_CURRENT_LIST_DIR}/python/ DESTINATION ${PYTHON_INSTDIR}/cpp_sisso
FILES_MATCHING PATTERN "*.py" FILES_MATCHING PATTERN "*.py"
PATTERN "CMakeFiles" EXCLUDE) PATTERN "CMakeFiles" EXCLUDE)
endif() endif()
src/python/__init__.py
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from sisso._sisso import * from cpp_sisso._sisso import *
import numpy as np import numpy as np
import pandas as pd import pandas as pd
......
tests/test_sisso.py
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import shutil import shutil
from pathlib import Path from pathlib import Path
from sisso import generate_fs_sr_from_csv from cpp_sisso import generate_fs_sr_from_csv
parent = Path(__file__).parent parent = Path(__file__).parent
......
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