From cb742958033179920cef02aa3ffa60b7968b2827 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 21 Dec 2022 15:16:16 -0500 Subject: [PATCH 1/5] fix bug in #397 --- dpdata/gaussian/gjf.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpdata/gaussian/gjf.py b/dpdata/gaussian/gjf.py index c2652747e..9a9fa648a 100644 --- a/dpdata/gaussian/gjf.py +++ b/dpdata/gaussian/gjf.py @@ -234,7 +234,7 @@ def make_gaussian_input( cell = sys_data['cells'][0] for ii in range(3): # use TV as atomic symbol, see https://gaussian.com/pbc/ - buff.append('TV %f %f %f' % (symbol, *cell[ii])) + buff.append('TV %f %f %f' % (*cell[ii])) if basis_set is not None: # custom basis set buff.extend(['', basis_set, '']) From 652b2553f524f0845cc1b811af075b19ca4665b8 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 21 Dec 2022 15:19:57 -0500 Subject: [PATCH 2/5] add tests --- tests/test_gaussian_gjf.py | 14 ++++++++++++++ 1 file changed, 14 insertions(+) create mode 100644 tests/test_gaussian_gjf.py diff --git a/tests/test_gaussian_gjf.py b/tests/test_gaussian_gjf.py new file mode 100644 index 000000000..ccd81144a --- /dev/null +++ b/tests/test_gaussian_gjf.py @@ -0,0 +1,14 @@ +import unittest +import os + +from context import dpdata + + +class TestGaussianGJF(unittest.TestCase): + def setUp (self) : + self.system = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md', + fmt = 'vasp/outcar') + + def test_dump_gaussian_gjf(self): + self.system.to_gaussian_gjf('tmp.gjf') + os.remove('tmp.deepmd.hdf5') From 758e9d74f2989e6eb46e8bbb097de1f10b697d0b Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 21 Dec 2022 15:20:38 -0500 Subject: [PATCH 3/5] fix bug --- dpdata/gaussian/gjf.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpdata/gaussian/gjf.py b/dpdata/gaussian/gjf.py index 9a9fa648a..6c169b48c 100644 --- a/dpdata/gaussian/gjf.py +++ b/dpdata/gaussian/gjf.py @@ -234,7 +234,7 @@ def make_gaussian_input( cell = sys_data['cells'][0] for ii in range(3): # use TV as atomic symbol, see https://gaussian.com/pbc/ - buff.append('TV %f %f %f' % (*cell[ii])) + buff.append('TV %f %f %f' % (*cell[ii],)) if basis_set is not None: # custom basis set buff.extend(['', basis_set, '']) From eadc63d1a7454bda6c3d189d8f781102dd9e815c Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 21 Dec 2022 15:25:19 -0500 Subject: [PATCH 4/5] Update test_gaussian_gjf.py --- tests/test_gaussian_gjf.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_gaussian_gjf.py b/tests/test_gaussian_gjf.py index ccd81144a..ac695e839 100644 --- a/tests/test_gaussian_gjf.py +++ b/tests/test_gaussian_gjf.py @@ -10,5 +10,5 @@ def setUp (self) : fmt = 'vasp/outcar') def test_dump_gaussian_gjf(self): - self.system.to_gaussian_gjf('tmp.gjf') + self.system.to_gaussian_gjf('tmp.gjf', keywords="force b3lyp/6-31g*") os.remove('tmp.deepmd.hdf5') From 5d37d50d807f9a5c30a95a2620db889809357ac9 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 21 Dec 2022 15:29:00 -0500 Subject: [PATCH 5/5] Update test_gaussian_gjf.py --- tests/test_gaussian_gjf.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_gaussian_gjf.py b/tests/test_gaussian_gjf.py index ac695e839..350b5025d 100644 --- a/tests/test_gaussian_gjf.py +++ b/tests/test_gaussian_gjf.py @@ -11,4 +11,4 @@ def setUp (self) : def test_dump_gaussian_gjf(self): self.system.to_gaussian_gjf('tmp.gjf', keywords="force b3lyp/6-31g*") - os.remove('tmp.deepmd.hdf5') + os.remove('tmp.gjf')