From d577c73c60ded4e469f57ae9dcc26c7636af3680 Mon Sep 17 00:00:00 2001 From: Aditya Wibawa Sakti Date: Sun, 2 Jun 2024 12:53:12 +0900 Subject: [PATCH] update and bug fix --- bin/cmmde.py | 8 ++++---- lib/__pycache__/cmmde_dcdftb.cpython-310.pyc | Bin 0 -> 7403 bytes lib/__pycache__/cmmde_dcdftb.cpython-312.pyc | Bin 0 -> 13634 bytes lib/__pycache__/cmmde_dftb.cpython-310.pyc | Bin 0 -> 7302 bytes lib/__pycache__/cmmde_dftb.cpython-312.pyc | Bin 0 -> 14249 bytes lib/__pycache__/cmmde_dock.cpython-310.pyc | Bin 0 -> 14805 bytes lib/__pycache__/cmmde_dock.cpython-312.pyc | Bin 0 -> 20493 bytes lib/__pycache__/cmmde_hubbard.cpython-310.pyc | Bin 0 -> 1012 bytes lib/__pycache__/cmmde_hubbard.cpython-312.pyc | Bin 0 -> 1469 bytes lib/__pycache__/cmmde_mass.cpython-310.pyc | Bin 0 -> 2195 bytes lib/__pycache__/cmmde_mass.cpython-312.pyc | Bin 0 -> 3103 bytes lib/__pycache__/cmmde_mdpro.cpython-310.pyc | Bin 0 -> 1734 bytes lib/__pycache__/cmmde_mdpro.cpython-312.pyc | Bin 0 -> 3136 bytes lib/__pycache__/cmmde_msd_com.cpython-310.pyc | Bin 0 -> 5870 bytes lib/__pycache__/cmmde_nw.cpython-310.pyc | Bin 0 -> 1104 bytes lib/__pycache__/cmmde_nw.cpython-312.pyc | Bin 0 -> 1936 bytes lib/__pycache__/cmmde_orca.cpython-310.pyc | Bin 0 -> 2465 bytes lib/__pycache__/cmmde_orca.cpython-312.pyc | Bin 0 -> 4131 bytes lib/__pycache__/cmmde_qe.cpython-310.pyc | Bin 0 -> 3313 bytes lib/__pycache__/cmmde_qe.cpython-312.pyc | Bin 0 -> 6460 bytes lib/__pycache__/cmmde_rdf.cpython-310.pyc | Bin 0 -> 2286 bytes lib/__pycache__/cmmde_xtb.cpython-310.pyc | Bin 0 -> 3905 bytes lib/__pycache__/cmmde_xtb.cpython-312.pyc | Bin 0 -> 7357 bytes lib/cmmde_hubbard.py | 3 ++- 24 files changed, 6 insertions(+), 5 deletions(-) create mode 100644 lib/__pycache__/cmmde_dcdftb.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_dcdftb.cpython-312.pyc create mode 100644 lib/__pycache__/cmmde_dftb.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_dftb.cpython-312.pyc create mode 100644 lib/__pycache__/cmmde_dock.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_dock.cpython-312.pyc create mode 100644 lib/__pycache__/cmmde_hubbard.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_hubbard.cpython-312.pyc create mode 100644 lib/__pycache__/cmmde_mass.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_mass.cpython-312.pyc create mode 100644 lib/__pycache__/cmmde_mdpro.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_mdpro.cpython-312.pyc create mode 100644 lib/__pycache__/cmmde_msd_com.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_nw.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_nw.cpython-312.pyc create mode 100644 lib/__pycache__/cmmde_orca.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_orca.cpython-312.pyc create mode 100644 lib/__pycache__/cmmde_qe.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_qe.cpython-312.pyc create mode 100644 lib/__pycache__/cmmde_rdf.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_xtb.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_xtb.cpython-312.pyc diff --git a/bin/cmmde.py b/bin/cmmde.py index 817ebd4..76e9f33 100755 --- a/bin/cmmde.py +++ b/bin/cmmde.py @@ -14,17 +14,17 @@ import time parser = argparse.ArgumentParser(description='Computational Molecular & Material Design Interface') -# Input Geometri, tanpa ini perhitungan tidak akan berjalan. +# Geometry input file, without this, your calculation won't proceed. parser.add_argument('-i','--input',type=str,default='geom.xyz',help='Input geometri dalam koordinat Cartesian') parser.add_argument('-cons','--constraints',type=str,default='None',help='Membekukan ikatan, sudut ikatan, dan sebagainya selama proses optimasi geometri. Periksa manual Orca 5.0 lebih lanjut mengenai ini.') -# Informasi muatan dan multiplisitas spin molekul. +# Charge and spin multiplicity of the molecule. parser.add_argument('-c','--charge',type=int,default=0, help='Muatan molekul') parser.add_argument('-mult','--mult',type=int,default=1, help='Multiplisitas molekul') -# Input yang berkaitan dengan software, metode, dan jenis pekerjaan +# Inputs about the software, type of job, and computational methods. parser.add_argument('-s','--software',type=str,default='orca',help='Software yang digunakan. Pilihan: orca, dcdftb, gromacs') parser.add_argument('-j','--job',type=str,default='sp',help='Jenis perhitungan yang dilakukan. Pilihan: sp, opt, freq, md, mtd, td, dock.') parser.add_argument('-m','--method',type=str,default='XTB2',help='Metode yang digunakan dalam perhitungan. Pilihan: XTB, XTB2, DFTB, DFTB2, DFTB3-diag, dan sebagainya.') -# Input yang berkaitan dengan perhitungan frekuensi menggunakan software Orca +# Inputs about the frequency calculations in Orca. parser.add_argument('-sfreq','--scalefreq',type=float,default=1, help='Faktor skala frekuensi yang digunakan.') # Input yang berkaitan dengan perhitungan menggunakan software DCDFTBMD parser.add_argument('-disp','--dispersion',type=str,default='None', help='Model koreksi dispersi jika menggunakan software DCDFTB. Pilihan: None, D3, D3BJ, D3H5.') diff --git a/lib/__pycache__/cmmde_dcdftb.cpython-310.pyc b/lib/__pycache__/cmmde_dcdftb.cpython-310.pyc new file mode 100644 index 0000000000000000000000000000000000000000..28b898a2a84c52ac740b88242c23ed113a37d740 GIT binary patch literal 7403 zcmbVRZEPFKdEQ+vKSj&(M{J+1vw602C*Ga)Eq|OX+Z0KC*c2s`lx%G;b(fqKMT_Lp z%cW$khmCVe+NR0H?p@nla+gE`(xx9jS`=te6m5PK1&X3Y(XT(*KP?cT#i3}?e=S^G zuFuSp6n#hfkdmI+cb<9Pci#7%*_olN@7os;@cG@f5_$ieApDp$+CLH+*HNlxQ4xWN zML}UtsVJ5tMJl-zmnaYyk-sb`G7-~4*!>}xLNYAb-nCjbs~W`is#c*?GuLvLSy$tu z;Ms=~MX4SP3PN6}Uq-otGKq546sSbRZRzo)`ZZHDC37 zbUi{NJMykjpQ4v{+;oaaF9^FLdav-7tI?X|ExFOU%3E%yb-({MqLT65Mm%NTh)|u| zga!6pK`}k1mtNi$F?Q7S(I}oV;-S$E!O&=Q$4@+Lyk?In5HImqMxBJrgB|ckuyqKw{;Ay-sauM|<@&@Y5o*GYs-ktm6gIGO&y{~KaGP6x@%x(gZlLn@G2?*I3J&2i}+a)W|#g{_;LhzK%U zw{2NZH0AOEaOR)SX^rrg;3mNxqQi8Aj?%GRche45(gGj*AHi8{qU9d|zs2!?2A*o+ z?*mVB{NI6RTKHq&OC0}i;L9z1yJ254T+i6w1b!QQ$=DD4PK&<|e1+pDfGaKhF7Th> 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