From e41dbaab8f22e3ba26dc798e1bc9ed801928930f Mon Sep 17 00:00:00 2001
From: ale94mleon <ale94mleon@gmail.com>
Date: Sun, 17 Jul 2022 20:34:22 +0200
Subject: [PATCH] extra changes

---
 conda/moldrug/script.py     | 30 ------------------------------
 moldrug/_version.py         |  4 ++--
 moldrug/data/config_yaml.py |  8 ++++----
 tests/test_moldrug.py       |  2 +-
 4 files changed, 7 insertions(+), 37 deletions(-)
 delete mode 100644 conda/moldrug/script.py

diff --git a/conda/moldrug/script.py b/conda/moldrug/script.py
deleted file mode 100644
index fdd6410..0000000
--- a/conda/moldrug/script.py
+++ /dev/null
@@ -1,30 +0,0 @@
-#!/usr/bin/env python3
-# -*- coding: utf-8 -*-
-import subprocess, yaml
-
-def run(command:str, shell:bool = True, executable:str = '/bin/bash', Popen:bool = False):
-    """This function is just a useful wrapper around subprocess.Popen, subprocess.run
-
-    Args:
-        command (str): Any command to execute on Linux
-        shell (bool, optional): keyword of Popen and Run. Defaults to True.
-        executable (str, optional): keyword of Popen and Run. Defaults to '/bin/bash'.
-        Popen (bool, optional): If True it will launch popen if not Run. Defaults to False.
-
-    Raises:
-        RuntimeError: In case of non-zero exit status.
-
-    Returns:
-        object: the processes returned by Popen or Run.
-    """
-    if Popen:
-        #In this case you could acces the pid as: run.pid
-        process = subprocess.Popen(command, shell = shell, executable = executable, stdout=subprocess.PIPE, stderr=subprocess.PIPE, text = True)
-    else:
-        process = subprocess.run(command, shell = shell, executable = executable, stdout=subprocess.PIPE, stderr=subprocess.PIPE, text = True)
-        returncode = process.returncode
-        if returncode != 0:
-            print(f'Command {command} returned non-zero exit status {returncode}')
-            raise RuntimeError(process.stderr)
-    return process
-
diff --git a/moldrug/_version.py b/moldrug/_version.py
index 9a54edc..6e5f8b5 100644
--- a/moldrug/_version.py
+++ b/moldrug/_version.py
@@ -1,5 +1,5 @@
 # coding: utf-8
 # file generated by setuptools_scm
 # don't change, don't track in version control
-__version__ = version = '0.0.1b9.post1.dev0'
-__version_tuple__ = version_tuple = (0, 0, 1, 'dev0')
+__version__ = version = '0.0.1b9.post1.dev22'
+__version_tuple__ = version_tuple = (0, 0, 1, 'dev22')
diff --git a/moldrug/data/config_yaml.py b/moldrug/data/config_yaml.py
index 94a7c41..d47e736 100644
--- a/moldrug/data/config_yaml.py
+++ b/moldrug/data/config_yaml.py
@@ -3,7 +3,7 @@
 r_x0161 = """
 main:
   type: GA
-  njobs: 3
+  njobs: 2
   seed_smiles: COC(=O)C=1C=CC(=CC1)S(=O)(=O)N
   costfunc: Cost
   costfunc_kwargs:
@@ -18,11 +18,11 @@
       - 22.5
       - 22.5
     exhaustiveness: 4
-    ncores: 4
+    ncores: 6
     num_modes: 1
   crem_db_path: /home/ale/GITLAB/bi_crem_database/replacements02_sc2.5.db
-  maxiter: 10
-  popsize: 10
+  maxiter: 2
+  popsize: 2
   beta: 0.001
   pc: 1
   get_similar: False
diff --git a/tests/test_moldrug.py b/tests/test_moldrug.py
index 13a2c7f..502c5fa 100644
--- a/tests/test_moldrug.py
+++ b/tests/test_moldrug.py
@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 from rdkit import Chem
 from moldrug import utils, fitness
-from moldrug.data import receptors, ligands, boxes
+from moldrug.data import receptors, ligands, boxes, config_yaml
 import tempfile, os, gzip, shutil, requests
 from multiprocessing import cpu_count