Revise file extensions, use template as test input

cp2k · Jan 16, 2024 · 6b6e172 · 6b6e172
1 parent f76adae
commit 6b6e172
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Showing 5 changed files with 4 additions and 3 deletions.
diff --git a/data/forcefield_section/UO2/Meis2.ffp → data/forcefield_section/UO2/Meis2.sec b/data/forcefield_section/UO2/Meis2.ffp → data/forcefield_section/UO2/Meis2.sec
diff --git a/data/forcefield_section/UO2/Meis2_k4.ffp → data/forcefield_section/UO2/Meis2_k4.sec b/data/forcefield_section/UO2/Meis2_k4.ffp → data/forcefield_section/UO2/Meis2_k4.sec
diff --git a/data/forcefield_section/UO2/Morelon.ffp → data/forcefield_section/UO2/Morelon.sec b/data/forcefield_section/UO2/Morelon.ffp → data/forcefield_section/UO2/Morelon.sec
diff --git a/tests/Fist/regtest-7-2/TEST_FILES b/tests/Fist/regtest-7-2/TEST_FILES
@@ -67,4 +67,6 @@ UO2-4x4x4-cs-fixd.inp                                 43    1.0E-14
 UO2-4x4x4-cs-fixd-restart.inp                         44    1.0E-14                       0.017655
 UO2-4x4x4-cs-fixd-nvt.inp                             54    1.0E-14                       0.041076
 UO2-4x4x4-cs-fixd-npt.inp                             54    1.0E-14                       0.045987
+# Test UO2 force fields with generic input
+UO2-Morelon-5x5x5-cell_opt.inp                        11    1.0E-13          -1210.562919201563318
 #EOF
diff --git a/data/forcefield_section/UO2/UO2-cell_opt.inp → ...egtest-7-2/UO2-Morelon-5x5x5-cell_opt.inp b/data/forcefield_section/UO2/UO2-cell_opt.inp → ...egtest-7-2/UO2-Morelon-5x5x5-cell_opt.inp
@@ -6,12 +6,11 @@
 @SET run_type cell_opt
 # Select force field parameter file
 @SET ff       Morelon
-@SET ffp_file ${ff}.ffp
 # Use 5x5x5 unit cells
 @SET na       5
 @SET nb       ${na}
 @SET nc       ${na}
-@SET project  ${system}-${run_type}-${na}x${nb}x${nc}-${ff}
+@SET project  ${system}-${ff}-${na}x${nb}x${nc}-${run_type}
 # Experimental lattice constant
 @SET a        5.4682
 @SET b        ${a}
@@ -90,7 +89,7 @@
   METHOD Fist
   STRESS_TENSOR analytical
   &MM
-    @INCLUDE ${ffp_file}
+    @FFTYPE UO2/${ff}
     &POISSON
       &EWALD
         ALPHA [angstrom^-1] 0.35