Consistent class names and tests for .geom reader

include/tadah/mlip/dataset_readers/outcar_reader.h → include/tadah/mlip/dataset_readers/vasp_outcar_reader.h

-#ifndef OUTCAR_READER_H
-#define OUTCAR_READER_H
+#ifndef VASP_OUTCAR_READER_H
+#define VASP_OUTCAR_READER_H
 
 #include <tadah/mlip/structure_db.h>
 #include <tadah/mlip/dataset_readers/dataset_reader.h>
 #include <string>
 
 /**
- * @class OutcarReader
+ * @class VaspOutcarReader
  * @brief Concrete class for reading and parsing VASP OUTCAR files.
  *
  * This class implements the DatasetReader interface for handling
@@ -16,24 +16,24 @@
  * @code
  * StructureDB my_db;
  * // Using the basic constructor
- * OutcarReader reader1(my_db);
+ * VaspOutcarReader reader1(my_db);
  * reader1.read_data("OUTCAR");
  * reader1.parse_data();
  * reader1.print_summary();
  * 
  * // Using the constructor with filename
- * OutcarReader reader2(my_db, "OUTCAR");
+ * VaspOutcarReader reader2(my_db, "OUTCAR");
  * reader2.print_summary();
  * @endcode
  */
-class OutcarReader : public DatasetReader {
+class VaspOutcarReader : public DatasetReader {
 public:
   /**
    * @brief Constructor initializing base class reference.
    *
    * @param db Reference to a StructureDB object to store parsed data.
    */
-  OutcarReader(StructureDB& db);
+  VaspOutcarReader(StructureDB& db);
 
   /**
    * @brief Constructor that initializes and reads from a file.
@@ -43,7 +43,7 @@ public:
    * @param db Reference to a StructureDB object to store parsed data.
    * @param filename The name of the OUTCAR file to read data from.
    */
-  OutcarReader(StructureDB& db, const std::string& filename);
+  VaspOutcarReader(StructureDB& db, const std::string& filename);
 
   /**
    * @brief Reads data from the specified OUTCAR file.
@@ -74,4 +74,4 @@ private:
   std::string raw_data_;  // Stores raw file data
 };
 
-#endif // OUTCAR_READER_H
+#endif // VASP_OUTCAR_READER_H

include/tadah/mlip/dataset_readers/vasprun_reader.h → include/tadah/mlip/dataset_readers/vasp_vasprun_reader.h

-#ifndef VASPRUN_READER_H
-#define VASPRUN_READER_H
+#ifndef VASP_VASPRUN_READER_H
+#define VASP_VASPRUN_READER_H
 
 #include <tadah/mlip/structure_db.h>
 #include <tadah/mlip/dataset_readers/dataset_reader.h>
@@ -12,7 +12,7 @@
 namespace rx = rapidxml;
 
 /**
- * @class VasprunReader
+ * @class VaspVasprunReader
  * @brief Concrete class for reading and parsing VASP vasprun.xml files.
  *
  * This class implements the DatasetReader interface for handling
@@ -22,24 +22,24 @@ namespace rx = rapidxml;
  * @code
  * StructureDB my_db;
  * // Using the basic constructor
- * VasprunReader reader1(my_db);
+ * VaspVasprunReader reader1(my_db);
  * reader1.read_data("vasprun.xml");
  * reader1.parse_data();
  * reader1.print_summary();
  * 
  * // Using the constructor with filename
- * VasprunReader reader2(my_db, "vasprun.xml");
+ * VaspVasprunReader reader2(my_db, "vasprun.xml");
  * reader2.print_summary();
  * @endcode
  */
-class VasprunReader : public DatasetReader {
+class VaspVasprunReader : public DatasetReader {
 public:
   /**
      * @brief Constructor initializing with a StructureDB reference.
      *
      * @param stdb Reference to a StructureDB object for storing parsed data.
      */
-  VasprunReader(StructureDB& stdb);
+  VaspVasprunReader(StructureDB& stdb);
 
   /**
      * @brief Constructor that initializes and reads from a file.
@@ -49,19 +49,19 @@ public:
      * @param stdb Reference to a StructureDB object.
      * @param filename Name of the vasprun.xml file to read.
      */
-  VasprunReader(StructureDB& stdb, const std::string& filename);
+  VaspVasprunReader(StructureDB& stdb, const std::string& filename);
 
   /**
-     * @brief Destructor for VasprunReader.
+     * @brief Destructor for VaspVasprunReader.
      *
      * Cleans up dynamically allocated resources, if any.
      */
 
   // Delete copy constructor
-  VasprunReader(const VasprunReader& other) = delete;
+  VaspVasprunReader(const VaspVasprunReader& other) = delete;
 
   // Delete copy assignment operator
-  VasprunReader& operator=(const VasprunReader& other) = delete;   ~VasprunReader();
+  VaspVasprunReader& operator=(const VaspVasprunReader& other) = delete;   ~VaspVasprunReader();
 
   /**
      * @brief Reads data from the specified vasprun.xml file.
@@ -161,4 +161,4 @@ private:
   bool stress_tensor_bool = false; ///< Flag indicating stress tensor presence.
 };
 
-#endif // VASPRUN_READER_H
+#endif // VASP_VASPRUN_READER_H

src/outcar_reader.cpp → src/vasp_outcar_reader.cpp

 #include <tadah/mlip/atom.h>
 #include <tadah/mlip/structure.h>
 #include <tadah/mlip/structure.h>
-#include <tadah/mlip/dataset_readers/outcar_reader.h>
+#include <tadah/mlip/dataset_readers/vasp_outcar_reader.h>
 
 #include <fstream>
 #include <iostream>
 #include <stdexcept>
 
-OutcarReader::OutcarReader(StructureDB& db) : DatasetReader(db) {}
+VaspOutcarReader::VaspOutcarReader(StructureDB& db) : DatasetReader(db) {}
 
-OutcarReader::OutcarReader(StructureDB& db, const std::string& filename) 
+VaspOutcarReader::VaspOutcarReader(StructureDB& db, const std::string& filename) 
 : DatasetReader(db, filename) {
   read_data(filename);
   parse_data();
 }
 
-void OutcarReader::read_data(const std::string& filename) {
+void VaspOutcarReader::read_data(const std::string& filename) {
   std::ifstream file(filename);
   if (!file.is_open()) {
     throw std::runtime_error("Could not open the file: " + filename);
@@ -29,7 +29,7 @@ void OutcarReader::read_data(const std::string& filename) {
   file.close();
 }
 
-void OutcarReader::parse_data() {
+void VaspOutcarReader::parse_data() {
   // order in OUTCAR is: VRHFIN, NIONS,...
   std::istringstream stream(raw_data_);
   std::string line;
@@ -182,6 +182,6 @@ void OutcarReader::parse_data() {
   }
 }
 
-void OutcarReader::print_summary() const {
+void VaspOutcarReader::print_summary() const {
   std::cout << stdb;
 }

src/vasprun_reader.cpp → src/vasp_vasprun_reader.cpp

-#include <tadah/mlip/dataset_readers/vasprun_reader.h>
+#include <tadah/mlip/dataset_readers/vasp_vasprun_reader.h>
 
-VasprunReader::VasprunReader(StructureDB& stdb)
+VaspVasprunReader::VaspVasprunReader(StructureDB& stdb)
 : DatasetReader(stdb), stdb(stdb) {}
 
-VasprunReader::VasprunReader(StructureDB& stdb, const std::string& filename)
+VaspVasprunReader::VaspVasprunReader(StructureDB& stdb, const std::string& filename)
 : DatasetReader(stdb, filename), stdb(stdb) {
   read_data(filename);
   parse_data();
 }
 
-VasprunReader::~VasprunReader() {
+VaspVasprunReader::~VaspVasprunReader() {
   delete xmlFile;
 }
 
-void VasprunReader::read_data(const std::string& filename) {
+void VaspVasprunReader::read_data(const std::string& filename) {
   std::ifstream infile(filename);
   if (!infile.good()) {
     std::cerr << "Error: File " << filename << " cannot be opened or read." << std::endl;
@@ -28,7 +28,7 @@ void VasprunReader::read_data(const std::string& filename) {
   }
 }
 
-void VasprunReader::parse_data() {
+void VaspVasprunReader::parse_data() {
   rx::xml_node<> *root_node = doc.first_node("modeling");
   if (!root_node) {
     std::cerr << "Root node not found." << std::endl;
@@ -39,7 +39,7 @@ void VasprunReader::parse_data() {
   extract_calculations(root_node);
 }
 
-int VasprunReader::get_number_of_atoms() const {
+int VaspVasprunReader::get_number_of_atoms() const {
   auto root_node = doc.first_node("modeling");
   if (!root_node) {
     std::cerr << "Root node not found." << std::endl;
@@ -65,7 +65,7 @@ int VasprunReader::get_number_of_atoms() const {
   return count;
 }
 
-void VasprunReader::extract_atom_types(rx::xml_node<> *root_node) {
+void VaspVasprunReader::extract_atom_types(rx::xml_node<> *root_node) {
   auto atominfo_node = root_node->first_node("atominfo");
   if (atominfo_node) {
     auto array_node = atominfo_node->first_node("array");
@@ -83,7 +83,7 @@ void VasprunReader::extract_atom_types(rx::xml_node<> *root_node) {
   }
 }
 
-void VasprunReader::extract_calculations(rx::xml_node<> *root_node) {
+void VaspVasprunReader::extract_calculations(rx::xml_node<> *root_node) {
   for (auto calculation_node = root_node->first_node("calculation");
   calculation_node; calculation_node = calculation_node->next_sibling("calculation")) {
 
@@ -108,7 +108,7 @@ void VasprunReader::extract_calculations(rx::xml_node<> *root_node) {
   }
 }
 
-void VasprunReader::extract_total_energy(rx::xml_node<> *calculation_node) {
+void VaspVasprunReader::extract_total_energy(rx::xml_node<> *calculation_node) {
   auto energy_node = calculation_node->first_node("energy");
   if (energy_node) {
     for (auto energy_val_node = energy_node->first_node("i");
@@ -126,7 +126,7 @@ void VasprunReader::extract_total_energy(rx::xml_node<> *calculation_node) {
   }
 }
 
-void VasprunReader::extract_stress_tensor(rx::xml_node<> *calculation_node) {
+void VaspVasprunReader::extract_stress_tensor(rx::xml_node<> *calculation_node) {
   auto varray_node = calculation_node->first_node("varray");
   while (varray_node) {
     auto attribute = varray_node->first_attribute("name");
@@ -152,7 +152,7 @@ void VasprunReader::extract_stress_tensor(rx::xml_node<> *calculation_node) {
   }
 }
 
-void VasprunReader::extract_basis_vectors_and_positions(rx::xml_node<> *structure_node) {
+void VaspVasprunReader::extract_basis_vectors_and_positions(rx::xml_node<> *structure_node) {
   auto crystal_node = structure_node->first_node("crystal");
   if (crystal_node) {
     auto basis_node = crystal_node->first_node("varray");
@@ -204,7 +204,7 @@ void VasprunReader::extract_basis_vectors_and_positions(rx::xml_node<> *structur
   }
 }
 
-void VasprunReader::extract_forces(rx::xml_node<> *calculation_node) {
+void VaspVasprunReader::extract_forces(rx::xml_node<> *calculation_node) {
   auto forces_node = calculation_node->first_node("varray");
   while (forces_node) {
     auto attribute = forces_node->first_attribute("name");
@@ -229,7 +229,7 @@ void VasprunReader::extract_forces(rx::xml_node<> *calculation_node) {
   }
 }
 
-void VasprunReader::print_summary() const {
+void VaspVasprunReader::print_summary() const {
   std::cout << stdb;
 }
 

tests/test_dataset_readers.cpp

 #include "catch2/catch.hpp"
-#include "tadah/mlip/dataset_readers/castep_md_reader.h"
 #include <tadah/mlip/structure_db.h>
-#include <tadah/mlip/dataset_readers/outcar_reader.h>
-#include <tadah/mlip/dataset_readers/vasprun_reader.h>
+#include "tadah/mlip/dataset_readers/castep_md_reader.h"
+#include "tadah/mlip/dataset_readers/castep_geom_reader.h"
+#include <tadah/mlip/dataset_readers/vasp_outcar_reader.h>
+#include <tadah/mlip/dataset_readers/vasp_vasprun_reader.h>
 #include <filesystem>
 #include <string>
 #include <vector>
@@ -25,16 +26,18 @@ TEST_CASE("Dataset Readers process datasets in directories", "[DatasetReaders]")
     std::string valid_outcar_dir = "./tests_data/valid_outcars";
     std::string valid_vasprun_dir = "./tests_data/valid_vaspruns";
     std::string valid_castep_md_dir = "./tests_data/valid_castep_md";
+    std::string valid_castep_geom_dir = "./tests_data/valid_castep_geom";
 
     std::vector<std::string> valid_outcar_files = get_all_files(valid_outcar_dir);
     std::vector<std::string> valid_vasprun_files = get_all_files(valid_vasprun_dir);
     std::vector<std::string> valid_castep_md_files = get_all_files(valid_castep_md_dir);
+    std::vector<std::string> valid_castep_geom_files = get_all_files(valid_castep_geom_dir);
 
     SECTION("Valid OUTCAR datasets - Constructor 1") {
         for (const auto& filename : valid_outcar_files) {
             StructureDB db;
-            REQUIRE_NOTHROW(OutcarReader(db));
-            OutcarReader reader(db);
+            REQUIRE_NOTHROW(VaspOutcarReader(db));
+            VaspOutcarReader reader(db);
             
             REQUIRE_NOTHROW(reader.read_data(filename));
             REQUIRE_NOTHROW(reader.parse_data());
@@ -45,8 +48,8 @@ TEST_CASE("Dataset Readers process datasets in directories", "[DatasetReaders]")
     SECTION("Valid OUTCAR datasets - Constructor 2") {
         for (const auto& filename : valid_outcar_files) {
             StructureDB db;
-            REQUIRE_NOTHROW(OutcarReader(db, filename));
-            OutcarReader reader(db, filename);
+            REQUIRE_NOTHROW(VaspOutcarReader(db, filename));
+            VaspOutcarReader reader(db, filename);
             
             REQUIRE_NOTHROW(reader.print_summary());
             // Additional checks to confirm data validity
@@ -56,8 +59,8 @@ TEST_CASE("Dataset Readers process datasets in directories", "[DatasetReaders]")
     SECTION("Valid vasprun.xml datasets - Constructor 1") {
         for (const auto& filename : valid_vasprun_files) {
             StructureDB db;
-            REQUIRE_NOTHROW(VasprunReader(db));
-            VasprunReader reader(db);
+            REQUIRE_NOTHROW(VaspVasprunReader(db));
+            VaspVasprunReader reader(db);
             
             REQUIRE_NOTHROW(reader.read_data(filename));
             REQUIRE_NOTHROW(reader.parse_data());
@@ -69,8 +72,8 @@ TEST_CASE("Dataset Readers process datasets in directories", "[DatasetReaders]")
     SECTION("Valid vasprun.xml datasets - Constructor 2") {
         for (const auto& filename : valid_vasprun_files) {
             StructureDB db;
-            REQUIRE_NOTHROW(VasprunReader(db,filename));
-            VasprunReader reader(db, filename);
+            REQUIRE_NOTHROW(VaspVasprunReader(db,filename));
+            VaspVasprunReader reader(db, filename);
             
             REQUIRE_NOTHROW(reader.print_summary());
             // Additional checks to confirm data validity
@@ -99,4 +102,27 @@ TEST_CASE("Dataset Readers process datasets in directories", "[DatasetReaders]")
             // Additional checks to confirm data validity
         }
     }
+
+    SECTION("Valid CASTEP .geom datasets - Constructor 1") {
+        for (const auto& filename : valid_castep_geom_files) {
+            StructureDB db;
+            REQUIRE_NOTHROW(CastepGeomReader(db));
+            CastepGeomReader reader(db);
+            
+            REQUIRE_NOTHROW(reader.read_data(filename));
+            REQUIRE_NOTHROW(reader.parse_data());
+            REQUIRE_NOTHROW(reader.print_summary());
+            // Additional checks to confirm data validity
+        }
+    }
+    SECTION("Valid CASTEP .geom datasets - Constructor 2") {
+        for (const auto& filename : valid_castep_geom_files) {
+            StructureDB db;
+            REQUIRE_NOTHROW(CastepGeomReader(db, filename));
+            CastepGeomReader reader(db, filename);
+            
+            REQUIRE_NOTHROW(reader.print_summary());
+            // Additional checks to confirm data validity
+        }
+    }
 }