Merge pull request #73 from singraber/nnp-select_remaining_set

Tool nnp-select puts out also the rejected cfgs

src/application/nnp-select.cpp

@@ -55,6 +55,7 @@ int main(int argc, char* argv[])
     Log log;
     ifstream inputFile;
     ofstream outputFile;
+    ofstream rejectFile;
     ofstream logFile;
 
     logFile.open("nnp-select.log");
@@ -99,6 +100,7 @@ int main(int argc, char* argv[])
 
     inputFile.open("input.data");
     outputFile.open("output.data");
+    rejectFile.open("reject.data");
     string line;
     while (getline(inputFile, line))
     {
@@ -125,9 +127,14 @@ int main(int argc, char* argv[])
         {
             outputFile << line << '\n';
         }
+        else
+        {
+            rejectFile << line << '\n';
+        }
     }
     inputFile.close();
     outputFile.close();
+    rejectFile.close();
 
     log << "*****************************************"
            "**************************************\n";

src/doc/sphinx/source/Tools/nnp-select.rst

@@ -51,6 +51,7 @@ File output:
 ------------
 
 * ``output.data``\ : The requested subset of training structures.
+* ``reject.data``\ : The rejected configurations, i.e. all data minus ``output.data``.
 * ``nnp-select.log`` : Log file (copy of screen output).
 
 Examples:

src/libnnp/version.h

@@ -17,7 +17,7 @@
 #ifndef VERSION_H
 #define VERSION_H
 
-#define NNP_VERSION "2.0.2"
+#define NNP_VERSION "2.0.3"
 #define NNP_GIT_REV ""
 #define NNP_GIT_REV_SHORT ""
 #define NNP_GIT_BRANCH ""