remove main.py from the python package

python-module/main.py

-from ML_of_Forces.DataModel import ForceConfs
-from ML_of_Forces.GP_custom_gen import GaussianProcess3 as GPvec
-import numpy as np
-
-from ML_of_Forces.ManyBodyExpansion import MBExp
-
-
-data = ForceConfs()
-data.read_json_data(filename='../data-mlforce/Si_TB_1000K.json')
-
-train_confs, train_force, test_confs, test_force = data.subsampling(40, 10, random=True)
-
-gp = GPvec(
-    ker=['id'],
-    fvecs=['cov_sim'],
-    nugget=1e-8,
-    theta0=np.array([None]),
-    sig=.5,
-    bounds=((0.1, 10.),),
-    optimizer=None,
-    calc_error=True,
-    eval_grad=False,
-)
-
-print(train_confs.shape)
-
-
-gp.fit(train_confs, train_force)
-pred_force, var_force = gp.predict(test_confs)
-
-# print(pred_force)
-
-# print(test_force)
-
-# error = np.sqrt(np.sum((pred_force - test_force)**2, axis=1))
-
-# print(error.shape)
-
-# print(var_force)
-
-
-
-
-
-# print(train_confs)
-
-# fit = MBExp(gp)
-#
-# fit.PW_S_fit(0.1,4)
-#
-# fit.pair_potential_scalars(0.1, 4, Delta_d=0.1)