diff --git a/include/tadah/mlip/dataset_readers/outcar_reader.h b/include/tadah/mlip/dataset_readers/vasp_outcar_reader.h
similarity index 82%
rename from include/tadah/mlip/dataset_readers/outcar_reader.h
rename to include/tadah/mlip/dataset_readers/vasp_outcar_reader.h
index bca436709c3fb19b07e1fceb6dddb8ce7f48c7a5..81b4e6f772b3aed8e5cccc8764b35474f2e123c7 100644
--- a/include/tadah/mlip/dataset_readers/outcar_reader.h
+++ b/include/tadah/mlip/dataset_readers/vasp_outcar_reader.h
@@ -1,12 +1,12 @@
-#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
diff --git a/include/tadah/mlip/dataset_readers/vasprun_reader.h b/include/tadah/mlip/dataset_readers/vasp_vasprun_reader.h
similarity index 88%
rename from include/tadah/mlip/dataset_readers/vasprun_reader.h
rename to include/tadah/mlip/dataset_readers/vasp_vasprun_reader.h
index b727d8958bcc8be58318965f66494db89ece0921..589d8d3995a5e9e0a63c45abb6d705a0deba278c 100644
--- a/include/tadah/mlip/dataset_readers/vasprun_reader.h
+++ b/include/tadah/mlip/dataset_readers/vasp_vasprun_reader.h
@@ -1,5 +1,5 @@
-#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
diff --git a/src/outcar_reader.cpp b/src/vasp_outcar_reader.cpp
similarity index 93%
rename from src/outcar_reader.cpp
rename to src/vasp_outcar_reader.cpp
index d80ca0506cb1a4e4bd1bb2b8c864a1d3a396c969..38657e2457b1ef112f77a7b4b3042a5292974045 100644
--- a/src/outcar_reader.cpp
+++ b/src/vasp_outcar_reader.cpp
@@ -1,21 +1,21 @@
#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;
}
diff --git a/src/vasprun_reader.cpp b/src/vasp_vasprun_reader.cpp
similarity index 87%
rename from src/vasprun_reader.cpp
rename to src/vasp_vasprun_reader.cpp
index 5c65e102b93b302107e3e82d8ba5593a4bf37513..cf72d1d27d9704c85d9efbe0765ef079963bcc5d 100644
--- a/src/vasprun_reader.cpp
+++ b/src/vasp_vasprun_reader.cpp
@@ -1,19 +1,19 @@
-#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;
}
diff --git a/tests/test_dataset_readers.cpp b/tests/test_dataset_readers.cpp
index 5d420c2ba08c7e2a08950980782278b7d1df9016..3257e501dbbb50100412630ac2d6412f0c80b5fb 100644
--- a/tests/test_dataset_readers.cpp
+++ b/tests/test_dataset_readers.cpp
@@ -1,8 +1,9 @@
#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
+ }
+ }
}
diff --git a/tests/tests_data/valid_castep_geom/60.geom b/tests/tests_data/valid_castep_geom/60.geom
new file mode 100755
index 0000000000000000000000000000000000000000..8a984d5da9a302014d8ad11dfe1a506aab99e22a
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/60.geom
@@ -0,0 +1,352 @@
+ BEGIN header
+
+ END header
+
+ 0 F F F F <-- c
+ -9.8996404913333208E+001 -9.8024715468238810E+001 <-- E
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+ 1.6938257487663440E-004 0.0000000000000000E+000 2.1175823681357508E-022 <-- S
+ 0.0000000000000000E+000 1.6938257487663440E-004 4.2351647362715017E-022 <-- S
+ 2.1175823681357508E-022 4.2351647362715017E-022 1.6946373100672641E-004 <-- S
+ H 1 -1.5403661683423879E-008 -1.5449390366607073E-008 4.4341074176368274E+000 <-- R
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+ H 7 -1.5403661683423879E-008 2.9381060744497574E+000 1.0349043613852899E+001 <-- R
+ H 8 2.9381060744954861E+000 -1.5449390366607073E-008 3.4496812287319076E+000 <-- R
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+ H 1 8.3868211615634727E-022 -7.8945403744093260E-023 -1.0999120565076943E-006 <-- F
+ H 2 4.1516564252919711E-022 -3.9658275896445588E-022 -1.0999120565076935E-006 <-- F
+ H 3 4.1516564252919711E-022 -8.7303879179499977E-022 1.0999120565076948E-006 <-- F
+ H 4 1.2621985897834974E-021 -3.4364319976106210E-022 1.0999120565076956E-006 <-- F
+ H 5 -4.3186730472510323E-022 7.4161776390851016E-022 -3.3802376439949178E-021 <-- F
+ H 6 -4.3186730472510323E-022 6.3573864550172262E-022 -1.3332874774232946E-020 <-- F
+ H 7 8.3868211615634727E-022 -2.1129430175257770E-022 3.3960259340394853E-021 <-- F
+ H 8 8.3868211615634727E-022 3.1810129028136004E-022 6.7841577230566867E-021 <-- F
+ Ra 1 -1.8724208069303635E-021 9.7405933262373747E-023 1.7700227940513591E-021 <-- F
+ Ra 2 -1.8724208069303635E-021 1.1064082306322218E-022 1.7667140716011470E-021 <-- F
+
+ 1 F F T F <-- c
+ -9.8977300309557108E+001 -9.8025558867815235E+001 <-- E
+ 5.8357289904110949E+000 -4.1270303625345100E-071 -1.1972216813762577E-035 <-- h
+ -1.3094501333089444E-070 5.8357289904110949E+000 1.8438612540980416E-036 <-- h
+ -2.5675140023385535E-035 -3.1728150342760886E-036 1.3703615196170547E+001 <-- h
+ 1.2338826198182110E-005 0.0000000000000000E+000 -2.1175823681357508E-022 <-- S
+ 0.0000000000000000E+000 1.2338826198181677E-005 -4.2351647362715017E-022 <-- S
+ -2.1175823681357508E-022 -4.2351647362715017E-022 -3.0832217037683133E-005 <-- S
+ H 1 -1.5297540710575038E-008 -1.5342954353578418E-008 4.4035442656878390E+000 <-- R
+ H 2 2.9178644799080065E+000 2.9178644798625930E+000 1.1255351863773111E+001 <-- R
+ H 3 -1.5297540710575038E-008 -1.5342954353578418E-008 9.3000710023268987E+000 <-- R
+ H 4 2.9178644799080065E+000 2.9178644798625930E+000 2.4482634042416245E+000 <-- R
+ H 5 -1.5297540710575038E-008 2.9178644798625930E+000 3.4259038349647319E+000 <-- R
+ H 6 2.9178644799080065E+000 -1.5342954353578418E-008 1.0277711433050007E+001 <-- R
+ H 7 -1.5297540710575038E-008 2.9178644798625930E+000 1.0277711433050007E+001 <-- R
+ H 8 2.9178644799080065E+000 -1.5342954353578418E-008 3.4259038349647319E+000 <-- R
+ Ra 1 -1.5297540710575038E-008 -1.5342954353578418E-008 3.5922095027018428E-008 <-- R
+ Ra 2 2.9178644799080065E+000 2.9178644798625930E+000 6.8518076340073693E+000 <-- R
+ H 1 -8.4054057476983490E-022 2.1222035962824045E-022 2.4932874265711879E-005 <-- F
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diff --git a/tests/tests_data/valid_castep_geom/65.geom b/tests/tests_data/valid_castep_geom/65.geom
new file mode 100755
index 0000000000000000000000000000000000000000..0e63646a03f0637b13a421fe7676c9fe76600576
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/65.geom
@@ -0,0 +1,323 @@
+ BEGIN header
+
+ END header
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diff --git a/tests/tests_data/valid_castep_geom/70.geom b/tests/tests_data/valid_castep_geom/70.geom
new file mode 100755
index 0000000000000000000000000000000000000000..2802833d8151d60ec41ea3da1a56437fd19af6e5
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/70.geom
@@ -0,0 +1,352 @@
+ BEGIN header
+
+ END header
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diff --git a/tests/tests_data/valid_castep_geom/75.geom b/tests/tests_data/valid_castep_geom/75.geom
new file mode 100755
index 0000000000000000000000000000000000000000..7ca547aa51b29a8ca879d96012cef7cf4822200e
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/75.geom
@@ -0,0 +1,323 @@
+ BEGIN header
+
+ END header
+
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diff --git a/tests/tests_data/valid_castep_geom/80.geom b/tests/tests_data/valid_castep_geom/80.geom
new file mode 100755
index 0000000000000000000000000000000000000000..f5eeddd107ad0ec3a767350e6a5ab52a0e4b2032
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/80.geom
@@ -0,0 +1,265 @@
+ BEGIN header
+
+ END header
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diff --git a/tests/tests_data/valid_castep_geom/85.geom b/tests/tests_data/valid_castep_geom/85.geom
new file mode 100755
index 0000000000000000000000000000000000000000..e33cfe0583b6fbd2dd886deec9338f1a75ec5c29
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/85.geom
@@ -0,0 +1,265 @@
+ BEGIN header
+
+ END header
+
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diff --git a/tests/tests_data/valid_castep_geom/90.geom b/tests/tests_data/valid_castep_geom/90.geom
new file mode 100755
index 0000000000000000000000000000000000000000..3e1f669929b0e9509477e80a93fba950d5add556
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/90.geom
@@ -0,0 +1,265 @@
+ BEGIN header
+
+ END header
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diff --git a/tests/tests_data/valid_castep_geom/95.geom b/tests/tests_data/valid_castep_geom/95.geom
new file mode 100755
index 0000000000000000000000000000000000000000..4ffe82a36284c7b4824aa18fd053e12f358fe259
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/95.geom
@@ -0,0 +1,236 @@
+ BEGIN header
+
+ END header
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