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Emit a warning in CIF file about the tentative part of its format (#5536)

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HE Zilong 2026-07-06 17:19:52 +08:00 • committed by GitHub
parent 0ff4726358
commit 473752caaa
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1 changed files with 16 additions and 0 deletions
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src/particle_methods.F
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@ -1306,6 +1306,20 @@ CONTAINS
"submitted by "//TRIM(r_user_name)//"@"//TRIM(r_host_name), &
"processed in "//TRIM(r_cwd), &
"generated at "//TRIM(timestamp)
WRITE (UNIT=file_unit, FMT="(T2,A)") &
REPEAT(" -*WARNING*- ", 6)
WRITE (UNIT=file_unit, FMT="(T2,A)") &
"WARNING| the lines enclosed in between -*WARNING*- contain metadata"
WRITE (UNIT=file_unit, FMT="(T2,A)") &
"WARNING| provided in a tentative format for the newly implemented"
WRITE (UNIT=file_unit, FMT="(T2,A)") &
"WARNING| CIF output from CP2K version 2026.2, which may be unstable"
WRITE (UNIT=file_unit, FMT="(T2,A)") &
"WARNING| and subject to overhaul in a future release. Contact the"
WRITE (UNIT=file_unit, FMT="(T2,A)") &
"WARNING| developers in case a stabilized format is needed for some"
WRITE (UNIT=file_unit, FMT="(T2,A)") &
"WARNING| downstream CIF parser with text pattern matchers (regexp)."
WRITE (UNIT=file_unit, FMT="(T2,A)") &
"- Optimization type: "//TRIM(gopt_env_label)
IF (conv) THEN
@ -1364,6 +1378,8 @@ CONTAINS
cp_unit_from_cp2k(hmat(2, i), "angstrom"), &
cp_unit_from_cp2k(hmat(3, i), "angstrom")
END DO
WRITE (UNIT=file_unit, FMT="(T2,A)") &
REPEAT("-*WARNING*- ", 6)
WRITE (UNIT=file_unit, FMT="(A)") ";"
! Data of cell and geometry
WRITE (UNIT=file_unit, FMT="(/,A,T44,A)") &