From bd4539981b5e417bd2bd59064553fc635482051e Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Mon, 21 Oct 2024 20:53:58 +0100
Subject: [PATCH] Missing test, all ok
---
tests/test_atom.cpp | 63 +++++++++++++++++++++
tests/test_main.cpp | 3 +
tests/test_structure.cpp | 118 +++++++++++++++++++++++++++++++++++++++
3 files changed, 184 insertions(+)
create mode 100644 tests/test_atom.cpp
create mode 100644 tests/test_main.cpp
create mode 100644 tests/test_structure.cpp
diff --git a/tests/test_atom.cpp b/tests/test_atom.cpp
new file mode 100644
index 0000000..359a8bf
--- /dev/null
+++ b/tests/test_atom.cpp
@@ -0,0 +1,63 @@
+#include "catch2/catch.hpp"
+#include <tadah/mlip/atom.h>
+#include <string>
+
+
+char symbol1[]="Ti";
+int Z1 = 22;
+Vec3d pos1(1.0,2.0,3.0);
+Vec3d force1(4.0,5.0,6.0);
+Element element1(symbol1,Z1);
+
+char symbol2[]="Nb";
+int Z2 = 41;
+Vec3d pos2(-1.0,-2.0,-3.0);
+Vec3d force2(-4.0,-5.0,-6.0);
+Element element2(symbol2,Z2);
+
+TEST_CASE( "Testing Atom class constructor", "[atom]" ) {
+
+
+ // Trivial case 1/2
+ Atom a(element1, 1.0, 2.0, 3.0,
+ 4.0, 5.0, 6.0);
+
+ REQUIRE( pos1 == a.position );
+ REQUIRE( force1 == a.force );
+ REQUIRE( symbol1[0] == a.symbol[0] );
+ REQUIRE( symbol1[1] == a.symbol[1] );
+ REQUIRE( Z1 == a.Z );
+
+ // Trivial case 2/2
+ Atom b;
+ b.position = pos1;
+ b.force = force1;
+ b.symbol[0] = symbol1[0];
+ b.symbol[1] = symbol1[1];
+ b.Z = Z1;
+
+ REQUIRE( pos1 == b.position );
+ REQUIRE( force1 == b.force );
+ REQUIRE( symbol1[0] == b.symbol[0] );
+ REQUIRE( symbol1[1] == b.symbol[1] );
+ REQUIRE( Z1 == b.Z );
+
+ REQUIRE( a == b );
+}
+TEST_CASE( "Testing Atom operator==", "[atom_operator==]" ) {
+ Atom a(element1, 1.0, 2.0, 3.0,
+ 4.0, 5.0, 6.0);
+ Atom b(element1, 1.0, 2.0, 3.0,
+ 4.0, 5.0, 6.0);
+ REQUIRE(a==b);
+
+ Atom c(element2, -1.0, -2.0, -3.0,
+ -4.0, -5.0, -6.0);
+ REQUIRE(!(a==c));
+}
+TEST_CASE( "Testing Atom copy", "[atom_copy]" ) {
+ Atom a(element1, 1.0, 2.0, 3.0,
+ 4.0, 5.0, 6.0);
+ Atom b=a;
+ REQUIRE(a==b);
+}
diff --git a/tests/test_main.cpp b/tests/test_main.cpp
new file mode 100644
index 0000000..8d41722
--- /dev/null
+++ b/tests/test_main.cpp
@@ -0,0 +1,3 @@
+#define CATCH_CONFIG_MAIN // This tells Catch to provide a main() - only do this in one cpp file
+#include "catch2/catch.hpp"
+// No test in this file...
diff --git a/tests/test_structure.cpp b/tests/test_structure.cpp
new file mode 100644
index 0000000..39c3489
--- /dev/null
+++ b/tests/test_structure.cpp
@@ -0,0 +1,118 @@
+#include <string>
+#include <filesystem>
+#include "catch2/catch.hpp"
+#include <tadah/mlip/atom.h>
+#include <tadah/mlip/structure.h>
+
+// Conversion factor from eV/A^3 to kbar;
+double fac = 1602.1766208;
+
+TEST_CASE( "Testing Structure class volume", "[structure_volume]" ) {
+ //using vec=Eigen::Vector3d;
+
+ //std::string symbol="Ti";
+ //std::string name="Titanium";
+ //int Z = 22;
+ //vec pos(1.0,2.0,3.0);
+ //vec force(4.0,5.0,6.0);
+ //Element element(symbol,name,Z);
+
+ //Atom a(element, 1.0, 2.0, 3.0,
+ // 4.0, 5.0, 6.0);
+
+ Structure st;
+ // Integer volume
+ st.cell.load(2,-1,3,
+ 3,2,-4,
+ -2,0,1);
+
+ REQUIRE(st.get_volume() == 11 );
+
+ // double volume
+ st.cell.load(5.0147,5.0104,-5.0018,
+ -9.9924,-3.3395,-9.9662,
+ -25.6396,38.4594,12.8198);
+
+ REQUIRE(st.get_volume() == Approx(5980.0279772134).epsilon(1e-10));
+
+
+}
+TEST_CASE( "Testing Structure virial pressure calculations", "[structure_virial_pressures]" ) {
+
+ Structure st;
+ st.cell.load(9.374769,0.0,0.0,
+ 0.0,9.374769,0.0,
+ 0.0,0.0,9.374769);
+
+ REQUIRE(st.get_volume() == Approx(823.91));
+
+ st.stress.load(257.0893807653,0.0,0.0,
+ 0.0,257.0893807653,0.0,
+ 0.0,0.0,257.0893807653);
+ REQUIRE(fac*st.get_virial_pressure() == Approx(499.93));
+
+}
+TEST_CASE( "Testing Structure read and write", "[structure_read_write]" ) {
+ Structure st;
+ st.read("tests_data/structure_1.dat");
+
+ REQUIRE(st.get_volume() == Approx(989.521812));
+
+ REQUIRE(fac*st.get_virial_pressure() == Approx(26.705578));
+ REQUIRE(fac*st.get_pressure(300) == Approx(28.965914));
+ REQUIRE(fac*st.get_pressure(0) == Approx(26.705578));
+
+ std::string tempfile = std::tmpnam(nullptr);
+ st.save(tempfile);
+
+ Structure st_temp;
+ st_temp.read(tempfile);
+
+ REQUIRE(st_temp.get_volume() == Approx(989.521812));
+
+ REQUIRE(fac*st_temp.get_virial_pressure() == Approx(26.705578));
+ REQUIRE(fac*st_temp.get_pressure(300) == Approx(28.965914));
+ REQUIRE(fac*st_temp.get_pressure(0) == Approx(26.705578));
+
+ REQUIRE(st==st_temp);
+
+ std::remove(tempfile.c_str());
+
+}
+TEST_CASE( "Testing Structure compare", "[structure_compare]" ) {
+ Structure st;
+ st.read("tests_data/structure_1.dat");
+ std::string tempfile = std::tmpnam(nullptr);
+ st.save(tempfile);
+
+ Structure st_temp;
+ st_temp.read(tempfile);
+
+ SECTION("Compare unchanged") {
+ REQUIRE(st==st_temp);
+ }
+ SECTION("Compare symbols") {
+ REQUIRE(st==st_temp);
+ st_temp.atoms[0].symbol[0]='X';
+ st_temp.atoms[0].symbol[1]='X';
+ REQUIRE(!(st==st_temp));
+ }
+ SECTION("Compare position") {
+ REQUIRE(st==st_temp);
+ st_temp.atoms[0].position(0.12,0.13,10.14);
+ REQUIRE(!(st==st_temp));
+ }
+ SECTION("Compare force") {
+ REQUIRE(st==st_temp);
+ st_temp.atoms[0].force(1.12, 0.13, 0.134);
+ REQUIRE(!(st==st_temp));
+ }
+
+ std::remove(tempfile.c_str());
+}
+TEST_CASE( "Testing Structure copy", "[structure_copy]" ) {
+ Structure st;
+ st.read("tests_data/structure_1.dat");
+ Structure st2=st;
+ REQUIRE(st==st2);
+}
--
GitLab