add_adsorbate(slab, molecule, h, 'ontop') constraint = FixAtoms(mask=[a.symbol != 'N' for a in slab]) slab.set_constraint(constraint) dyn = QuasiNewton(slab, trajectory='N2Cu.traj') dyn.run(fmax=0.05) print('Adsorption energy:', e_slab + e_N2 - slab.get_potential_energy()) ...
给定阈值 fromase.constraintsimportFixAtomsatoms=read("POSCAR")c=FixAtoms(indices=[atom.indexforatominatomsifatom.z<41.5])# fix all atoms lower than 41.5 at z direction.atoms.set_constraint(c) 2. 固定最底层 fromase.constraintsimportFixAtomsatoms=read("POSCAR")low=np.array([atom.zforatominat...
mol.set_constraint(fix)print('-> The atoms with following labels are fixed:\n{0}'.format(...
SQLSTATE代码和消息 o... 好像页面出现 bug 了!!
CONSTRAINT TBL_NAME_PK PRIMARY KEY (id) ); -- 创建存储过程 CREATE UNIQUE INDEX tbl_name_id_8000028501 ON guest.dbo.tbl_name (id); create proc sp_test(@id_min int, @num_t123 int output) with recompile as select @num_t123 = count(a.id) from tbl_name a where a.id >= @id_...
Param ID #757> set to ‘no’ (do not lock users created by the migration tool) 4.- EXTRACT THE DATA MODEL USING SAP ADVANCED SQL MIGRATION TOOL GATEWAY 4.1.- Start the SAP BTP Neo database tunnel This is required to connect to the ASE BTP Neo database, the neo command used ...
ConvertingSQLstatements from Sybase ASE to PostgreSQL: Sybase ASEPostgreSQL 1CREATE RULEnameASconditionCreate a domain of acceptable valuesConverted to a CHECK constraint 2USEnameChange the databaseSET SCHEMA 'name'If databases are mapped to schemas...
Sybase ASE Oracle Table constraint names Unique within the table Unique within the schema Data TypesCharacter data types: Sybase ASE Oracle 1 CHAR(n) Fixed-length string CHAR(n) 2 NCHAR(n) Fixed-length national character string NCHAR(n) 3 NVARCHAR(n) Variable-length national character ...
4 (SIGILL)" in the module 'NormalizeScalar' followed by a stack trace that includes the modules 'PesState::PesInit', 'OptBlock::OptPhaseTcLists' and 'OptGlobal::_GblSearchEngine', may be reported in the SAP ASE error log when inserting into a table with a check constraint using UNION...
set @strdrop='alter table ' + @username + '.' + @tname + ' drop constraint ' + @cname print @strdrop fetch next from c_constraints into @cid, @tableid, @cname end close c_constraints deallocate cursor c_constraints /*2 drop tables */ set @tname='' set @strdrop='' declare ...