From b04c43e7434474588747fb5d21d2d0b3c64aa3c3 Mon Sep 17 00:00:00 2001 From: Matthew Kuner <82329282+matthewkuner@users.noreply.github.com> Date: Tue, 23 Apr 2024 15:57:09 -0700 Subject: [PATCH] Update `vasprun.converged_ionic` logic when `EDIFFG=0`, REDO of PR #3765 (#3783) * init commit * add back type hints accidentally removed * pre-commit auto-fixes * Fix lobster test --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: esoteric-ephemera --- pymatgen/io/vasp/outputs.py | 13 +++++++++++-- .../outputs/vasprun.ediffg_set_to_0.xml.gz | Bin 0 -> 241947 bytes tests/io/vasp/test_outputs.py | 13 +++++++++++++ tests/io/vasp/test_sets.py | 2 +- 4 files changed, 25 insertions(+), 3 deletions(-) create mode 100644 tests/files/io/vasp/outputs/vasprun.ediffg_set_to_0.xml.gz diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 3d36ca2c978..e405ce476a9 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -609,15 +609,24 @@ def converged_electronic(self) -> bool: def converged_ionic(self) -> bool: """ Returns: - bool: True if ionic step convergence has been reached, i.e. that vasp + bool: True if ionic step convergence has been reached, i.e. VASP exited before reaching the max ionic steps for a relaxation run. - In case IBRION=0 (MD) True if the max ionic steps are reached. + In case IBRION=0 (MD) or EDIFFG=0, returns True if the max ionic steps are reached. """ nsw = self.parameters.get("NSW", 0) ibrion = self.parameters.get("IBRION", -1 if nsw in (-1, 0) else 0) if ibrion == 0: return nsw <= 1 or self.md_n_steps == nsw + # context re EDIFFG: the use case for EDIFFG=0 is to ensure a relaxation runs for + # NSW steps (the non-AIMD way to generate a relaxation trajectory with DFT). In + # that case, user isn't worried about convergence w.r.t. forces or energy. The + # next if statement prevents custodian from trying to correct the calc because + # Vasprun.converged_ionic = False. + ediffg = self.parameters.get("EDIFFG", 1) + if ibrion in {1, 2} and ediffg == 0: + return nsw <= 1 or nsw == len(self.ionic_steps) + return nsw <= 1 or len(self.ionic_steps) < nsw @property diff --git a/tests/files/io/vasp/outputs/vasprun.ediffg_set_to_0.xml.gz b/tests/files/io/vasp/outputs/vasprun.ediffg_set_to_0.xml.gz new file mode 100644 index 0000000000000000000000000000000000000000..16de4802f248491324caec54f55e302d720cd254 GIT binary patch literal 241947 zcmZU(1yEc~6E>QJ1PBQd+!yyCAwaNQAZW1Q4grF@I~&{~xI2L$!QD2vv%%ecaTZu? z*~|O=x9a{?x9ZfKQ%8EHdwRN`r{@5oFfp(7Xw09Xxf{DUI=k6(ntiu2H@7fyF>^I? zbui-Q^t7{mcGO{zNGXs|=>>rlC}_2jaBNV7n^ID-t4KvIJqR((z;YDfz-hj}zdQ6m?SUWfuD20Uak;DQU<8-Z zf*O2gsIP7A6zmT_Nd@1+Hlj*AzC=t>-Or#Nc2TYOhxfT$tFySBw-BY1N9XgC&8>3i zDQFgwwe06|aWYdyg1VRqi#rA1-oWOnlz^z?&&b0PDB$p{s`C~(Q-aIv0r7V+JG%Ha 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a/tests/io/vasp/test_outputs.py b/tests/io/vasp/test_outputs.py index 6f99710c914..4052f0705ab 100644 --- a/tests/io/vasp/test_outputs.py +++ b/tests/io/vasp/test_outputs.py @@ -76,6 +76,19 @@ def test_vasprun_md(self): assert vasp_run.md_n_steps == 10 assert vasp_run.converged_ionic + def test_vasprun_ediffg_set_to_0(self): + # Test for case where EDIFFG is set to 0. This should pass if all ionic steps + # complete and are electronically converged. + print(list(os.walk(VASP_OUT_DIR))) + vasp_run = Vasprun(f"{VASP_OUT_DIR}/vasprun.ediffg_set_to_0.xml.gz") + assert len(vasp_run.ionic_steps) == 3 + assert vasp_run.final_energy == approx(-34.60164204) + assert vasp_run.converged_ionic is True + assert vasp_run.converged_electronic is True + assert vasp_run.converged is True + assert vasp_run.parameters["EDIFFG"] == 0 + assert vasp_run.parameters["EDIFF"] == 1e-5 + def test_bad_random_seed(self): vasp_run = Vasprun(f"{VASP_OUT_DIR}/vasprun.bad_random_seed.xml.gz") assert vasp_run.incar["ISMEAR"] == 0 diff --git a/tests/io/vasp/test_sets.py b/tests/io/vasp/test_sets.py index 3b61d57683d..0a47cf03129 100644 --- a/tests/io/vasp/test_sets.py +++ b/tests/io/vasp/test_sets.py @@ -1960,7 +1960,7 @@ def test_potcar(self): assert self.lobsterset2.potcar.symbols == ["Fe_pv", "P", "O"] # test if error raised contains correct potcar symbol for K element as PBE_54 set with pytest.raises( - OSError, match="You do not have the right POTCAR with functional='PBE_54' and symbol='K_sv'" + RuntimeError, match="You do not have the right POTCAR with functional='PBE_54' and symbol='K_sv'" ): _ = self.lobsterset9.potcar.symbols